Molecule SMILES: N=C1CCC2(CC2)CO1
Rotational constants A, B, C (GHz): 3.67149, 1.21105, 1.04231
Dipole moment mu (Debye): 3.2631
Isotropic polarizability alpha (Bohr^3): 80.89
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1195.4376
Zero-point vibrational energy (Hartree): 0.173042
Internal energy at 0 K (Hartree): -403.158904
Internal energy at 298.15 K (Hartree): -403.150847
Enthalpy at 298.15 K (Hartree): -403.149903
Free energy at 298.15 K (Hartree): -403.191569
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1932.763488013
Atomization energy at 298.15 K (kcal/mol): -1945.4830954431
Atomization enthalpy at 298.15 K (kcal/mol): -1956.744999466
Atomization free energy at 298.15 K (kcal/mol): -1797.0125835161