Molecule SMILES: O=C1CN2C3CC1C23
Rotational constants A, B, C (GHz): 4.21764, 2.23079, 1.85447
Dipole moment mu (Debye): 2.4581
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 728.7939
Zero-point vibrational energy (Hartree): 0.121007
Internal energy at 0 K (Hartree): -362.639333
Internal energy at 298.15 K (Hartree): -362.633556
Enthalpy at 298.15 K (Hartree): -362.632612
Free energy at 298.15 K (Hartree): -362.669087
Heat capacity at 298.15 K (cal/mol K): 23.358
Atomization energy at 0 K (kcal/mol): -1511.26130015
Atomization energy at 298.15 K (kcal/mol): -1520.968236871
Atomization enthalpy at 298.15 K (kcal/mol): -1529.265788378
Atomization free energy at 298.15 K (kcal/mol): -1409.552758903