Molecule SMILES: CCC(NC=O)C1CC1
Rotational constants A, B, C (GHz): 1.66857, 1.43686, 0.8865
Dipole moment mu (Debye): 3.599
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1403.8986
Zero-point vibrational energy (Hartree): 0.193371
Internal energy at 0 K (Hartree): -404.369569
Internal energy at 298.15 K (Hartree): -404.359306
Enthalpy at 298.15 K (Hartree): -404.358361
Free energy at 298.15 K (Hartree): -404.4056
Heat capacity at 298.15 K (cal/mol K): 37.005
Atomization energy at 0 K (kcal/mol): -2064.615051584
Atomization energy at 298.15 K (kcal/mol): -2077.7274796481
Atomization enthalpy at 298.15 K (kcal/mol): -2090.174748172
Atomization free energy at 298.15 K (kcal/mol): -1917.605380609