Molecule SMILES: OC1CC2CC1C(=N)O2
Rotational constants A, B, C (GHz): 2.17705, 2.12478, 1.49397
Dipole moment mu (Debye): 3.1604
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 939.7323
Zero-point vibrational energy (Hartree): 0.150812
Internal energy at 0 K (Hartree): -439.112959
Internal energy at 298.15 K (Hartree): -439.105853
Enthalpy at 298.15 K (Hartree): -439.104908
Free energy at 298.15 K (Hartree): -439.144285
Heat capacity at 298.15 K (cal/mol K): 29.042
Atomization energy at 0 K (kcal/mol): -1767.5993541591
Atomization energy at 298.15 K (kcal/mol): -1779.1379896511
Atomization enthalpy at 298.15 K (kcal/mol): -1789.213274155
Atomization free energy at 298.15 K (kcal/mol): -1644.1231532111