Molecule SMILES: CN1C=C2CCC2C1=O
Rotational constants A, B, C (GHz): 3.25859, 1.4595, 1.08141
Dipole moment mu (Debye): 3.0367
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1121.6855
Zero-point vibrational energy (Hartree): 0.148944
Internal energy at 0 K (Hartree): -401.961143
Internal energy at 298.15 K (Hartree): -401.953167
Enthalpy at 298.15 K (Hartree): -401.952223
Free energy at 298.15 K (Hartree): -401.993666
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1809.009300578
Atomization energy at 298.15 K (kcal/mol): -1820.0026307491
Atomization enthalpy at 298.15 K (kcal/mol): -1830.078542762
Atomization free energy at 298.15 K (kcal/mol): -1686.5402515751