Molecule SMILES: CC12CC3N1CC23O
Rotational constants A, B, C (GHz): 2.78182, 2.30101, 2.17916
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 775.5972
Zero-point vibrational energy (Hartree): 0.141649
Internal energy at 0 K (Hartree): -363.773962
Internal energy at 298.15 K (Hartree): -363.766769
Enthalpy at 298.15 K (Hartree): -363.765825
Free energy at 298.15 K (Hartree): -363.804744
Heat capacity at 298.15 K (cal/mol K): 28.445
Atomization energy at 0 K (kcal/mol): -1595.399589397
Atomization energy at 298.15 K (kcal/mol): -1605.9950788621
Atomization enthalpy at 298.15 K (kcal/mol): -1615.478622379
Atomization free energy at 298.15 K (kcal/mol): -1480.9651656301