Molecule SMILES: CC1CCNC=C1C=O
Rotational constants A, B, C (GHz): 2.67789, 1.35523, 0.95407
Dipole moment mu (Debye): 5.7531
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 1242.1432
Zero-point vibrational energy (Hartree): 0.172748
Internal energy at 0 K (Hartree): -403.190439
Internal energy at 298.15 K (Hartree): -403.181745
Enthalpy at 298.15 K (Hartree): -403.180801
Free energy at 298.15 K (Hartree): -403.223651
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1952.5519843281
Atomization energy at 298.15 K (kcal/mol): -1964.871868525
Atomization enthalpy at 298.15 K (kcal/mol): -1976.133772548
Atomization free energy at 298.15 K (kcal/mol): -1817.1443272541