Molecule SMILES: OC1CCC2C3C1CN23
Rotational constants A, B, C (GHz): 2.63797, 1.73767, 1.49018
Dipole moment mu (Debye): 0.6705
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 975.3614
Zero-point vibrational energy (Hartree): 0.174332
Internal energy at 0 K (Hartree): -403.108377
Internal energy at 298.15 K (Hartree): -403.100993
Enthalpy at 298.15 K (Hartree): -403.100048
Free energy at 298.15 K (Hartree): -403.139885
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1901.0573407701
Atomization energy at 298.15 K (kcal/mol): -1914.1992617571
Atomization enthalpy at 298.15 K (kcal/mol): -1925.460538271
Atomization free energy at 298.15 K (kcal/mol): -1764.58040836