Molecule SMILES: O=CCC12CC3CN1C23
Rotational constants A, B, C (GHz): 4.11658, 1.05438, 1.03395
Dipole moment mu (Debye): 3.2739
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1204.9133
Zero-point vibrational energy (Hartree): 0.147544
Internal energy at 0 K (Hartree): -401.888834
Internal energy at 298.15 K (Hartree): -401.881077
Enthalpy at 298.15 K (Hartree): -401.880133
Free energy at 298.15 K (Hartree): -401.921994
Heat capacity at 298.15 K (cal/mol K): 29.372
Atomization energy at 0 K (kcal/mol): -1763.634752297
Atomization energy at 298.15 K (kcal/mol): -1774.765506939
Atomization enthalpy at 298.15 K (kcal/mol): -1784.841418952
Atomization free energy at 298.15 K (kcal/mol): -1641.565426527