Molecule SMILES: CC1C2OC(=N)C1C2C
Rotational constants A, B, C (GHz): 2.37236, 1.61921, 1.26394
Dipole moment mu (Debye): 3.1707
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1100.8797
Zero-point vibrational energy (Hartree): 0.171988
Internal energy at 0 K (Hartree): -403.148834
Internal energy at 298.15 K (Hartree): -403.140558
Enthalpy at 298.15 K (Hartree): -403.139614
Free energy at 298.15 K (Hartree): -403.181268
Heat capacity at 298.15 K (cal/mol K): 32.501
Atomization energy at 0 K (kcal/mol): -1926.4444723831
Atomization energy at 298.15 K (kcal/mol): -1939.026655342
Atomization enthalpy at 298.15 K (kcal/mol): -1950.288559365
Atomization free energy at 298.15 K (kcal/mol): -1790.548613307