Molecule SMILES: O=CC1COC1C1CN1
Rotational constants A, B, C (GHz): 2.5937, 1.30635, 1.00775
Dipole moment mu (Debye): 2.538
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1194.0116
Zero-point vibrational energy (Hartree): 0.147487
Internal energy at 0 K (Hartree): -439.036809
Internal energy at 298.15 K (Hartree): -439.028228
Enthalpy at 298.15 K (Hartree): -439.027284
Free energy at 298.15 K (Hartree): -439.071222
Heat capacity at 298.15 K (cal/mol K): 30.625
Atomization energy at 0 K (kcal/mol): -1719.8145438091
Atomization energy at 298.15 K (kcal/mol): -1730.427603526
Atomization enthalpy at 298.15 K (kcal/mol): -1740.503515539
Atomization free energy at 298.15 K (kcal/mol): -1598.275463144