Molecule SMILES: CN=C1CC(C)O1
Rotational constants A, B, C (GHz): 6.98282, 1.65194, 1.46159
Dipole moment mu (Debye): 2.3552
Isotropic polarizability alpha (Bohr^3): 64.23
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 872.6199
Zero-point vibrational energy (Hartree): 0.135949
Internal energy at 0 K (Hartree): -325.781161
Internal energy at 298.15 K (Hartree): -325.773546
Enthalpy at 298.15 K (Hartree): -325.772601
Free energy at 298.15 K (Hartree): -325.813146
Heat capacity at 298.15 K (cal/mol K): 26.737
Atomization energy at 0 K (kcal/mol): -1503.765077636
Atomization energy at 298.15 K (kcal/mol): -1513.20657805
Atomization enthalpy at 298.15 K (kcal/mol): -1522.097125562
Atomization free energy at 298.15 K (kcal/mol): -1399.212665601