Molecule SMILES: CC1(NC1CO)C=O
Rotational constants A, B, C (GHz): 4.70156, 1.11593, 1.04252
Dipole moment mu (Debye): 1.3228
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1141.2349
Zero-point vibrational energy (Hartree): 0.140337
Internal energy at 0 K (Hartree): -400.981634
Internal energy at 298.15 K (Hartree): -400.972784
Enthalpy at 298.15 K (Hartree): -400.97184
Free energy at 298.15 K (Hartree): -401.015454
Heat capacity at 298.15 K (cal/mol K): 31.338
Atomization energy at 0 K (kcal/mol): -1589.039785682
Atomization energy at 298.15 K (kcal/mol): -1598.594865225
Atomization enthalpy at 298.15 K (kcal/mol): -1608.078408742
Atomization free energy at 298.15 K (kcal/mol): -1476.255710585