Molecule SMILES: O=CC1=CN2CC3C2C13
Rotational constants A, B, C (GHz): 4.05434, 1.33544, 1.18516
Dipole moment mu (Debye): 2.607
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1035.1295
Zero-point vibrational energy (Hartree): 0.1257
Internal energy at 0 K (Hartree): -400.704365
Internal energy at 298.15 K (Hartree): -400.697636
Enthalpy at 298.15 K (Hartree): -400.696691
Free energy at 298.15 K (Hartree): -400.735622
Heat capacity at 298.15 K (cal/mol K): 26.635
Atomization energy at 0 K (kcal/mol): -1648.22141449
Atomization energy at 298.15 K (kcal/mol): -1658.220142896
Atomization enthalpy at 298.15 K (kcal/mol): -1667.10943539
Atomization free energy at 298.15 K (kcal/mol): -1538.328900865