Molecule SMILES: CC(C)N=C1CCCO1
Rotational constants A, B, C (GHz): 3.69517, 0.86684, 0.84287
Dipole moment mu (Debye): 2.7481
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1536.1028
Zero-point vibrational energy (Hartree): 0.194178
Internal energy at 0 K (Hartree): -404.381671
Internal energy at 298.15 K (Hartree): -404.371971
Enthalpy at 298.15 K (Hartree): -404.371027
Free energy at 298.15 K (Hartree): -404.417964
Heat capacity at 298.15 K (cal/mol K): 35.499
Atomization energy at 0 K (kcal/mol): -2072.209165502
Atomization energy at 298.15 K (kcal/mol): -2085.674881133
Atomization enthalpy at 298.15 K (kcal/mol): -2098.122777166
Atomization free energy at 298.15 K (kcal/mol): -1925.363901885