Molecule SMILES: CCC1CC2C1N2C=O
Rotational constants A, B, C (GHz): 6.219, 0.77267, 0.73294
Dipole moment mu (Debye): 3.8581
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1577.2805
Zero-point vibrational energy (Hartree): 0.170092
Internal energy at 0 K (Hartree): -403.127411
Internal energy at 298.15 K (Hartree): -403.118405
Enthalpy at 298.15 K (Hartree): -403.117461
Free energy at 298.15 K (Hartree): -403.161466
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1913.0013470761
Atomization energy at 298.15 K (kcal/mol): -1925.1254484651
Atomization enthalpy at 298.15 K (kcal/mol): -1936.387352488
Atomization free energy at 298.15 K (kcal/mol): -1778.1226800891