Molecule SMILES: CC1=CCC(C1)NC=O
Rotational constants A, B, C (GHz): 3.94686, 0.8835, 0.80947
Dipole moment mu (Debye): 3.9014
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1469.6005
Zero-point vibrational energy (Hartree): 0.171349
Internal energy at 0 K (Hartree): -403.198294
Internal energy at 298.15 K (Hartree): -403.189124
Enthalpy at 298.15 K (Hartree): -403.18818
Free energy at 298.15 K (Hartree): -403.233406
Heat capacity at 298.15 K (cal/mol K): 33.598
Atomization energy at 0 K (kcal/mol): -1957.481067523
Atomization energy at 298.15 K (kcal/mol): -1969.5022574361
Atomization enthalpy at 298.15 K (kcal/mol): -1980.764161459
Atomization free energy at 298.15 K (kcal/mol): -1823.2656775491