Molecule SMILES: CC1C2N3CC2(C3)C1=O
Rotational constants A, B, C (GHz): 2.77096, 1.59638, 1.24958
Dipole moment mu (Debye): 0.9656
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.1895
Electronic spatial extent r2 (Bohr^2): 1043.0807
Zero-point vibrational energy (Hartree): 0.147395
Internal energy at 0 K (Hartree): -401.805237
Internal energy at 298.15 K (Hartree): -401.797456
Enthalpy at 298.15 K (Hartree): -401.796511
Free energy at 298.15 K (Hartree): -401.837553
Heat capacity at 298.15 K (cal/mol K): 30.18
Atomization energy at 0 K (kcal/mol): -1711.176882424
Atomization energy at 298.15 K (kcal/mol): -1722.2925768501
Atomization enthalpy at 298.15 K (kcal/mol): -1732.367861354
Atomization free energy at 298.15 K (kcal/mol): -1588.5779390581