Molecule SMILES: CN=C1CC(O1)C(C)C
Rotational constants A, B, C (GHz): 3.21867, 0.93529, 0.89546
Dipole moment mu (Debye): 2.3197
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1467.2936
Zero-point vibrational energy (Hartree): 0.192371
Internal energy at 0 K (Hartree): -404.357984
Internal energy at 298.15 K (Hartree): -404.347644
Enthalpy at 298.15 K (Hartree): -404.346699
Free energy at 298.15 K (Hartree): -404.394063
Heat capacity at 298.15 K (cal/mol K): 37.101
Atomization energy at 0 K (kcal/mol): -2057.345359819
Atomization energy at 298.15 K (kcal/mol): -2070.4094696901
Atomization enthalpy at 298.15 K (kcal/mol): -2082.856738214
Atomization free energy at 298.15 K (kcal/mol): -1910.365809276