Molecule SMILES: N=C1OCC2CCC1C2
Rotational constants A, B, C (GHz): 2.63879, 1.74133, 1.42347
Dipole moment mu (Debye): 3.3026
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 999.4611
Zero-point vibrational energy (Hartree): 0.175442
Internal energy at 0 K (Hartree): -403.185766
Internal energy at 298.15 K (Hartree): -403.178465
Enthalpy at 298.15 K (Hartree): -403.177521
Free energy at 298.15 K (Hartree): -403.21755
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1949.619634771
Atomization energy at 298.15 K (kcal/mol): -1962.813639005
Atomization enthalpy at 298.15 K (kcal/mol): -1974.075543028
Atomization free energy at 298.15 K (kcal/mol): -1813.315894845