Molecule SMILES: O=CC1C2C3CCN2C13
Rotational constants A, B, C (GHz): 4.34131, 1.29379, 1.15051
Dipole moment mu (Debye): 1.577
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1078.1133
Zero-point vibrational energy (Hartree): 0.149113
Internal energy at 0 K (Hartree): -401.894524
Internal energy at 298.15 K (Hartree): -401.887406
Enthalpy at 298.15 K (Hartree): -401.886462
Free energy at 298.15 K (Hartree): -401.926301
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1767.2052785071
Atomization energy at 298.15 K (kcal/mol): -1778.7370114001
Atomization enthalpy at 298.15 K (kcal/mol): -1788.812923413
Atomization free energy at 298.15 K (kcal/mol): -1644.2681077901