Molecule SMILES: CN=C1OC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.24444, 1.3112, 1.05521
Dipole moment mu (Debye): 2.2285
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1302.4617
Zero-point vibrational energy (Hartree): 0.191467
Internal energy at 0 K (Hartree): -404.36329
Internal energy at 298.15 K (Hartree): -404.35259
Enthalpy at 298.15 K (Hartree): -404.351646
Free energy at 298.15 K (Hartree): -404.398982
Heat capacity at 298.15 K (cal/mol K): 38.425
Atomization energy at 0 K (kcal/mol): -2060.674922573
Atomization energy at 298.15 K (kcal/mol): -2073.513129204
Atomization enthalpy at 298.15 K (kcal/mol): -2085.961025237
Atomization free energy at 298.15 K (kcal/mol): -1913.452526047