Molecule SMILES: O=CN1CCC2CC1C2
Rotational constants A, B, C (GHz): 3.33332, 1.31998, 1.13201
Dipole moment mu (Debye): 4.1553
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1129.3111
Zero-point vibrational energy (Hartree): 0.174398
Internal energy at 0 K (Hartree): -403.171659
Internal energy at 298.15 K (Hartree): -403.164103
Enthalpy at 298.15 K (Hartree): -403.163159
Free energy at 298.15 K (Hartree): -403.203945
Heat capacity at 298.15 K (cal/mol K): 29.931
Atomization energy at 0 K (kcal/mol): -1940.767365308
Atomization energy at 298.15 K (kcal/mol): -1953.8013547471
Atomization enthalpy at 298.15 K (kcal/mol): -1965.06325877
Atomization free energy at 298.15 K (kcal/mol): -1804.7786349