Molecule SMILES: O=C1CC2CC12C1CN1
Rotational constants A, B, C (GHz): 2.80285, 1.51308, 1.17212
Dipole moment mu (Debye): 3.2441
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1082.5734
Zero-point vibrational energy (Hartree): 0.148304
Internal energy at 0 K (Hartree): -401.910992
Internal energy at 298.15 K (Hartree): -401.903036
Enthalpy at 298.15 K (Hartree): -401.902092
Free energy at 298.15 K (Hartree): -401.943989
Heat capacity at 298.15 K (cal/mol K): 30.327
Atomization energy at 0 K (kcal/mol): -1777.5390967191
Atomization energy at 298.15 K (kcal/mol): -1788.5449770701
Atomization enthalpy at 298.15 K (kcal/mol): -1798.620889083
Atomization free energy at 298.15 K (kcal/mol): -1655.3674869821