Molecule SMILES: OC1C2CC2C1N1CC1
Rotational constants A, B, C (GHz): 2.85734, 1.41824, 1.12671
Dipole moment mu (Debye): 2.4822
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 1138.9455
Zero-point vibrational energy (Hartree): 0.171609
Internal energy at 0 K (Hartree): -403.080059
Internal energy at 298.15 K (Hartree): -403.071817
Enthalpy at 298.15 K (Hartree): -403.070873
Free energy at 298.15 K (Hartree): -403.113303
Heat capacity at 298.15 K (cal/mol K): 32.056
Atomization energy at 0 K (kcal/mol): -1883.2875409081
Atomization energy at 298.15 K (kcal/mol): -1895.891059173
Atomization enthalpy at 298.15 K (kcal/mol): -1907.152963196
Atomization free energy at 298.15 K (kcal/mol): -1747.8999641221