Molecule SMILES: O=CC12CC3C4C(C14)N23
Rotational constants A, B, C (GHz): 3.62727, 1.64515, 1.41835
Dipole moment mu (Debye): 2.8358
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 916.1562
Zero-point vibrational energy (Hartree): 0.125022
Internal energy at 0 K (Hartree): -400.660662
Internal energy at 298.15 K (Hartree): -400.654043
Enthalpy at 298.15 K (Hartree): -400.653099
Free energy at 298.15 K (Hartree): -400.692043
Heat capacity at 298.15 K (cal/mol K): 26.182
Atomization energy at 0 K (kcal/mol): -1620.7973886631
Atomization energy at 298.15 K (kcal/mol): -1630.865143059
Atomization enthalpy at 298.15 K (kcal/mol): -1639.755063062
Atomization free energy at 298.15 K (kcal/mol): -1510.9826861541