Molecule SMILES: CC1=NC2CCC2O1
Rotational constants A, B, C (GHz): 4.56833, 1.78166, 1.52497
Dipole moment mu (Debye): 1.2155
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 877.6177
Zero-point vibrational energy (Hartree): 0.143626
Internal energy at 0 K (Hartree): -363.881134
Internal energy at 298.15 K (Hartree): -363.874096
Enthalpy at 298.15 K (Hartree): -363.873151
Free energy at 298.15 K (Hartree): -363.91258
Heat capacity at 298.15 K (cal/mol K): 26.594
Atomization energy at 0 K (kcal/mol): -1662.650983945
Atomization energy at 298.15 K (kcal/mol): -1673.3437373051
Atomization enthalpy at 298.15 K (kcal/mol): -1682.826653313
Atomization free energy at 298.15 K (kcal/mol): -1548.633226154