Molecule SMILES: CN1CC2CC2(O)C1=O
Rotational constants A, B, C (GHz): 2.61825, 1.67839, 1.174
Dipole moment mu (Debye): 3.384
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1066.8902
Zero-point vibrational energy (Hartree): 0.148074
Internal energy at 0 K (Hartree): -439.115722
Internal energy at 298.15 K (Hartree): -439.107246
Enthalpy at 298.15 K (Hartree): -439.106302
Free energy at 298.15 K (Hartree): -439.148501
Heat capacity at 298.15 K (cal/mol K): 32.01
Atomization energy at 0 K (kcal/mol): -1769.333161526
Atomization energy at 298.15 K (kcal/mol): -1780.012109688
Atomization enthalpy at 298.15 K (kcal/mol): -1790.088021701
Atomization free energy at 298.15 K (kcal/mol): -1646.768731155