Molecule SMILES: CC1COC(=N1)C1CN1
Rotational constants A, B, C (GHz): 4.48385, 1.00079, 0.91663
Dipole moment mu (Debye): 2.5539
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1332.1538
Zero-point vibrational energy (Hartree): 0.160868
Internal energy at 0 K (Hartree): -419.203996
Internal energy at 298.15 K (Hartree): -419.195456
Enthalpy at 298.15 K (Hartree): -419.194511
Free energy at 298.15 K (Hartree): -419.238077
Heat capacity at 298.15 K (cal/mol K): 31.248
Atomization energy at 0 K (kcal/mol): -1812.4549524971
Atomization energy at 298.15 K (kcal/mol): -1823.982292827
Atomization enthalpy at 298.15 K (kcal/mol): -1834.650573336
Atomization free energy at 298.15 K (kcal/mol): -1683.969974711