Molecule SMILES: OC1C2C3C1CCN23
Rotational constants A, B, C (GHz): 4.04615, 2.09102, 1.76321
Dipole moment mu (Debye): 2.446
Isotropic polarizability alpha (Bohr^3): 66.48
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 784.6922
Zero-point vibrational energy (Hartree): 0.144514
Internal energy at 0 K (Hartree): -363.818305
Internal energy at 298.15 K (Hartree): -363.811939
Enthalpy at 298.15 K (Hartree): -363.810995
Free energy at 298.15 K (Hartree): -363.848448
Heat capacity at 298.15 K (cal/mol K): 25.806
Atomization energy at 0 K (kcal/mol): -1623.2252209841
Atomization energy at 298.15 K (kcal/mol): -1634.3396603921
Atomization enthalpy at 298.15 K (kcal/mol): -1643.823203909
Atomization free energy at 298.15 K (kcal/mol): -1508.389818966