Molecule SMILES: CC1(CCC1=O)NC=O
Rotational constants A, B, C (GHz): 2.8554, 1.21159, 1.10429
Dipole moment mu (Debye): 1.4074
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1166.1407
Zero-point vibrational energy (Hartree): 0.14586
Internal energy at 0 K (Hartree): -439.122137
Internal energy at 298.15 K (Hartree): -439.11289
Enthalpy at 298.15 K (Hartree): -439.111946
Free energy at 298.15 K (Hartree): -439.156463
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1773.3586317611
Atomization energy at 298.15 K (kcal/mol): -1783.553770484
Atomization enthalpy at 298.15 K (kcal/mol): -1793.629682497
Atomization free energy at 298.15 K (kcal/mol): -1651.764957813