Molecule SMILES: CC1COC(=N)CC=C1
Rotational constants A, B, C (GHz): 3.02514, 1.27558, 0.96258
Dipole moment mu (Debye): 2.9917
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1253.6144
Zero-point vibrational energy (Hartree): 0.171916
Internal energy at 0 K (Hartree): -403.160879
Internal energy at 298.15 K (Hartree): -403.152156
Enthalpy at 298.15 K (Hartree): -403.151212
Free energy at 298.15 K (Hartree): -403.194562
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1934.0028182881
Atomization energy at 298.15 K (kcal/mol): -1946.304504724
Atomization enthalpy at 298.15 K (kcal/mol): -1957.566408747
Atomization free energy at 298.15 K (kcal/mol): -1798.890717953