Molecule SMILES: O=C1CN2CCC1CC2
Rotational constants A, B, C (GHz): 2.46761, 1.67113, 1.62634
Dipole moment mu (Debye): 2.6326
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2054
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 974.6678
Zero-point vibrational energy (Hartree): 0.17514
Internal energy at 0 K (Hartree): -403.176349
Internal energy at 298.15 K (Hartree): -403.16907
Enthalpy at 298.15 K (Hartree): -403.168126
Free energy at 298.15 K (Hartree): -403.208109
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1943.710382518
Atomization energy at 298.15 K (kcal/mol): -1956.91819195
Atomization enthalpy at 298.15 K (kcal/mol): -1968.180095973
Atomization free energy at 298.15 K (kcal/mol): -1807.391582376