Molecule SMILES: CC1COCC(=N)O1
Rotational constants A, B, C (GHz): 3.20037, 1.94211, 1.2794
Dipole moment mu (Debye): 3.0878
Isotropic polarizability alpha (Bohr^3): 66.5
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 948.565
Zero-point vibrational energy (Hartree): 0.142963
Internal energy at 0 K (Hartree): -401.010441
Internal energy at 298.15 K (Hartree): -401.002852
Enthalpy at 298.15 K (Hartree): -401.001908
Free energy at 298.15 K (Hartree): -401.042451
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1607.1164374451
Atomization energy at 298.15 K (kcal/mol): -1617.462805837
Atomization enthalpy at 298.15 K (kcal/mol): -1626.946349354
Atomization free energy at 298.15 K (kcal/mol): -1493.1965710581