Molecule SMILES: OCC1CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.09407, 1.37591, 1.24599
Dipole moment mu (Debye): 1.5233
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3026
Electronic spatial extent r2 (Bohr^2): 1083.2939
Zero-point vibrational energy (Hartree): 0.173806
Internal energy at 0 K (Hartree): -403.110236
Internal energy at 298.15 K (Hartree): -403.102598
Enthalpy at 298.15 K (Hartree): -403.101654
Free energy at 298.15 K (Hartree): -403.142438
Heat capacity at 298.15 K (cal/mol K): 30.409
Atomization energy at 0 K (kcal/mol): -1902.2238800011
Atomization energy at 298.15 K (kcal/mol): -1915.2064137021
Atomization enthalpy at 298.15 K (kcal/mol): -1926.468317725
Atomization free energy at 298.15 K (kcal/mol): -1766.1824388371