Molecule SMILES: O=CCC1CCNC1=O
Rotational constants A, B, C (GHz): 3.34359, 1.03074, 0.82418
Dipole moment mu (Debye): 5.598
Isotropic polarizability alpha (Bohr^3): 73.0
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1354.4173
Zero-point vibrational energy (Hartree): 0.148195
Internal energy at 0 K (Hartree): -439.144125
Internal energy at 298.15 K (Hartree): -439.135338
Enthalpy at 298.15 K (Hartree): -439.134393
Free energy at 298.15 K (Hartree): -439.178722
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1787.156299653
Atomization energy at 298.15 K (kcal/mol): -1797.6400925161
Atomization enthalpy at 298.15 K (kcal/mol): -1807.71537702
Atomization free energy at 298.15 K (kcal/mol): -1665.7326806441