Molecule SMILES: OC1C2C3CCC1CN23
Rotational constants A, B, C (GHz): 2.35377, 1.90904, 1.75127
Dipole moment mu (Debye): 2.1443
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 928.2762
Zero-point vibrational energy (Hartree): 0.17511
Internal energy at 0 K (Hartree): -403.144153
Internal energy at 298.15 K (Hartree): -403.136949
Enthalpy at 298.15 K (Hartree): -403.136004
Free energy at 298.15 K (Hartree): -403.175572
Heat capacity at 298.15 K (cal/mol K): 29.569
Atomization energy at 0 K (kcal/mol): -1923.5071027541
Atomization energy at 298.15 K (kcal/mol): -1936.7619753611
Atomization enthalpy at 298.15 K (kcal/mol): -1948.023251875
Atomization free energy at 298.15 K (kcal/mol): -1786.9743220431