Molecule SMILES: CCC(=NO)C1CC1C
Rotational constants A, B, C (GHz): 2.39329, 1.10877, 0.96945
Dipole moment mu (Debye): 0.5857
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1387.2342
Zero-point vibrational energy (Hartree): 0.192453
Internal energy at 0 K (Hartree): -404.302591
Internal energy at 298.15 K (Hartree): -404.292307
Enthalpy at 298.15 K (Hartree): -404.291363
Free energy at 298.15 K (Hartree): -404.337841
Heat capacity at 298.15 K (cal/mol K): 38.324
Atomization energy at 0 K (kcal/mol): -2022.585753782
Atomization energy at 298.15 K (kcal/mol): -2035.685004157
Atomization enthalpy at 298.15 K (kcal/mol): -2048.13290019
Atomization free energy at 298.15 K (kcal/mol): -1875.0859982781