Molecule SMILES: CC1COC=NC(C)C1
Rotational constants A, B, C (GHz): 2.16903, 1.47589, 0.92859
Dipole moment mu (Debye): 2.1617
Isotropic polarizability alpha (Bohr^3): 84.02
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1313.9177
Zero-point vibrational energy (Hartree): 0.194724
Internal energy at 0 K (Hartree): -404.365639
Internal energy at 298.15 K (Hartree): -404.356337
Enthalpy at 298.15 K (Hartree): -404.355392
Free energy at 298.15 K (Hartree): -404.399963
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -2062.148941214
Atomization energy at 298.15 K (kcal/mol): -2075.864405427
Atomization enthalpy at 298.15 K (kcal/mol): -2088.311673951
Atomization free energy at 298.15 K (kcal/mol): -1914.068112376