Molecule SMILES: CN1CC2C(OC=O)C12
Rotational constants A, B, C (GHz): 2.95992, 1.19106, 1.0032
Dipole moment mu (Debye): 3.2778
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1214.0045
Zero-point vibrational energy (Hartree): 0.146378
Internal energy at 0 K (Hartree): -439.046586
Internal energy at 298.15 K (Hartree): -439.037844
Enthalpy at 298.15 K (Hartree): -439.0369
Free energy at 298.15 K (Hartree): -439.081255
Heat capacity at 298.15 K (cal/mol K): 31.341
Atomization energy at 0 K (kcal/mol): -1725.949699302
Atomization energy at 298.15 K (kcal/mol): -1736.46173007
Atomization enthalpy at 298.15 K (kcal/mol): -1746.537642083
Atomization free energy at 298.15 K (kcal/mol): -1604.571260941