Molecule SMILES: CCC1C2COC=NC12
Rotational constants A, B, C (GHz): 2.5732, 1.41518, 1.30939
Dipole moment mu (Debye): 2.0614
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1107.3988
Zero-point vibrational energy (Hartree): 0.17295
Internal energy at 0 K (Hartree): -403.1489
Internal energy at 298.15 K (Hartree): -403.140538
Enthalpy at 298.15 K (Hartree): -403.139593
Free energy at 298.15 K (Hartree): -403.182183
Heat capacity at 298.15 K (cal/mol K): 31.582
Atomization energy at 0 K (kcal/mol): -1926.4858879771
Atomization energy at 298.15 K (kcal/mol): -1939.0141051621
Atomization enthalpy at 298.15 K (kcal/mol): -1950.275381676
Atomization free energy at 298.15 K (kcal/mol): -1791.1227840421