Molecule SMILES: CC1C(=NO)C2OC12C
Rotational constants A, B, C (GHz): 3.01493, 1.22959, 1.04306
Dipole moment mu (Debye): 1.9263
Isotropic polarizability alpha (Bohr^3): 76.59
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1198.2585
Zero-point vibrational energy (Hartree): 0.144831
Internal energy at 0 K (Hartree): -439.01026
Internal energy at 298.15 K (Hartree): -439.001107
Enthalpy at 298.15 K (Hartree): -439.000163
Free energy at 298.15 K (Hartree): -439.043826
Heat capacity at 298.15 K (cal/mol K): 34.199
Atomization energy at 0 K (kcal/mol): -1703.1548073681
Atomization energy at 298.15 K (kcal/mol): -1713.408931937
Atomization enthalpy at 298.15 K (kcal/mol): -1723.48484395
Atomization free energy at 298.15 K (kcal/mol): -1581.08422658