Molecule SMILES: CC12COCC1C1CN21
Rotational constants A, B, C (GHz): 2.24549, 2.04045, 1.55801
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 964.7871
Zero-point vibrational energy (Hartree): 0.172648
Internal energy at 0 K (Hartree): -403.105992
Internal energy at 298.15 K (Hartree): -403.098442
Enthalpy at 298.15 K (Hartree): -403.097498
Free energy at 298.15 K (Hartree): -403.137453
Heat capacity at 298.15 K (cal/mol K): 30.734
Atomization energy at 0 K (kcal/mol): -1899.5607318051
Atomization energy at 298.15 K (kcal/mol): -1912.598486298
Atomization enthalpy at 298.15 K (kcal/mol): -1923.860390321
Atomization free energy at 298.15 K (kcal/mol): -1763.054306472