Molecule SMILES: OC1CC2C3C1CN23
Rotational constants A, B, C (GHz): 4.03181, 2.10314, 1.87457
Dipole moment mu (Debye): 2.1226
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0734
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 764.3968
Zero-point vibrational energy (Hartree): 0.144765
Internal energy at 0 K (Hartree): -363.818922
Internal energy at 298.15 K (Hartree): -363.812652
Enthalpy at 298.15 K (Hartree): -363.811707
Free energy at 298.15 K (Hartree): -363.848984
Heat capacity at 298.15 K (cal/mol K): 25.647
Atomization energy at 0 K (kcal/mol): -1623.612394037
Atomization energy at 298.15 K (kcal/mol): -1634.7870743091
Atomization enthalpy at 298.15 K (kcal/mol): -1644.269990317
Atomization free energy at 298.15 K (kcal/mol): -1508.72616379