Molecule SMILES: CC(C)N=C1CC(C)O1
Rotational constants A, B, C (GHz): 3.25273, 0.95533, 0.90515
Dipole moment mu (Debye): 2.3916
Isotropic polarizability alpha (Bohr^3): 85.82
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1456.0375
Zero-point vibrational energy (Hartree): 0.192542
Internal energy at 0 K (Hartree): -404.360931
Internal energy at 298.15 K (Hartree): -404.350857
Enthalpy at 298.15 K (Hartree): -404.349913
Free energy at 298.15 K (Hartree): -404.396211
Heat capacity at 298.15 K (cal/mol K): 37.116
Atomization energy at 0 K (kcal/mol): -2059.194628842
Atomization energy at 298.15 K (kcal/mol): -2072.4256561071
Atomization enthalpy at 298.15 K (kcal/mol): -2084.87355214
Atomization free energy at 298.15 K (kcal/mol): -1911.713698608