Molecule SMILES: O=CN1C2CC1C21CO1
Rotational constants A, B, C (GHz): 2.77247, 1.60774, 1.20856
Dipole moment mu (Debye): 2.4188
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1016.731
Zero-point vibrational energy (Hartree): 0.123691
Internal energy at 0 K (Hartree): -437.800527
Internal energy at 298.15 K (Hartree): -437.793147
Enthalpy at 298.15 K (Hartree): -437.792203
Free energy at 298.15 K (Hartree): -437.832544
Heat capacity at 298.15 K (cal/mol K): 28.237
Atomization energy at 0 K (kcal/mol): -1571.888082185
Atomization energy at 298.15 K (kcal/mol): -1581.477674723
Atomization enthalpy at 298.15 K (kcal/mol): -1590.367594726
Atomization free energy at 298.15 K (kcal/mol): -1462.216451728