Molecule SMILES: CN=C1OC(C)(C)C1C
Rotational constants A, B, C (GHz): 2.43648, 1.22211, 1.01076
Dipole moment mu (Debye): 2.452
Isotropic polarizability alpha (Bohr^3): 85.81
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 1334.4678
Zero-point vibrational energy (Hartree): 0.191385
Internal energy at 0 K (Hartree): -404.366953
Internal energy at 298.15 K (Hartree): -404.356359
Enthalpy at 298.15 K (Hartree): -404.355414
Free energy at 298.15 K (Hartree): -404.402421
Heat capacity at 298.15 K (cal/mol K): 38.46
Atomization energy at 0 K (kcal/mol): -2062.97348804
Atomization energy at 298.15 K (kcal/mol): -2075.878210625
Atomization enthalpy at 298.15 K (kcal/mol): -2088.325479149
Atomization free energy at 298.15 K (kcal/mol): -1915.610529498