Molecule SMILES: CC12CC3C1N3C2CO
Rotational constants A, B, C (GHz): 2.65185, 1.44801, 1.19222
Dipole moment mu (Debye): 2.868
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1121.0714
Zero-point vibrational energy (Hartree): 0.171262
Internal energy at 0 K (Hartree): -403.078956
Internal energy at 298.15 K (Hartree): -403.070645
Enthalpy at 298.15 K (Hartree): -403.0697
Free energy at 298.15 K (Hartree): -403.111684
Heat capacity at 298.15 K (cal/mol K): 32.587
Atomization energy at 0 K (kcal/mol): -1882.595398481
Atomization energy at 298.15 K (kcal/mol): -1895.1556186251
Atomization enthalpy at 298.15 K (kcal/mol): -1906.416895139
Atomization free energy at 298.15 K (kcal/mol): -1746.8840270511