Molecule SMILES: CC1C=CCC1NC=O
Rotational constants A, B, C (GHz): 2.80667, 1.25041, 0.98475
Dipole moment mu (Debye): 3.5497
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1240.6972
Zero-point vibrational energy (Hartree): 0.171628
Internal energy at 0 K (Hartree): -403.190896
Internal energy at 298.15 K (Hartree): -403.181911
Enthalpy at 298.15 K (Hartree): -403.180967
Free energy at 298.15 K (Hartree): -403.225442
Heat capacity at 298.15 K (cal/mol K): 33.374
Atomization energy at 0 K (kcal/mol): -1952.8387559411
Atomization energy at 298.15 K (kcal/mol): -1964.9760350191
Atomization enthalpy at 298.15 K (kcal/mol): -1976.237939042
Atomization free energy at 298.15 K (kcal/mol): -1818.2681958731