Molecule SMILES: CC1C2OC2C2C1N2C
Rotational constants A, B, C (GHz): 2.5362, 1.67415, 1.26023
Dipole moment mu (Debye): 2.6744
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1079.4161
Zero-point vibrational energy (Hartree): 0.170968
Internal energy at 0 K (Hartree): -403.104161
Internal energy at 298.15 K (Hartree): -403.096017
Enthalpy at 298.15 K (Hartree): -403.095073
Free energy at 298.15 K (Hartree): -403.136426
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1898.411762826
Atomization energy at 298.15 K (kcal/mol): -1911.0767769731
Atomization enthalpy at 298.15 K (kcal/mol): -1922.338680996
Atomization free energy at 298.15 K (kcal/mol): -1762.409854729