Molecule SMILES: OC1C2CC1(C2)OC=N
Rotational constants A, B, C (GHz): 2.99903, 1.25741, 1.04389
Dipole moment mu (Debye): 4.4558
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 1178.6638
Zero-point vibrational energy (Hartree): 0.147399
Internal energy at 0 K (Hartree): -439.0283
Internal energy at 298.15 K (Hartree): -439.019906
Enthalpy at 298.15 K (Hartree): -439.018962
Free energy at 298.15 K (Hartree): -439.061771
Heat capacity at 298.15 K (cal/mol K): 31.605
Atomization energy at 0 K (kcal/mol): -1714.4750697281
Atomization energy at 298.15 K (kcal/mol): -1725.205473628
Atomization enthalpy at 298.15 K (kcal/mol): -1735.281385641
Atomization free energy at 298.15 K (kcal/mol): -1592.3448755851