Molecule SMILES: CN=C1OC(C)C(C)=C1
Rotational constants A, B, C (GHz): 3.25236, 1.12689, 0.88344
Dipole moment mu (Debye): 3.3857
Isotropic polarizability alpha (Bohr^3): 88.95
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1371.5421
Zero-point vibrational energy (Hartree): 0.169509
Internal energy at 0 K (Hartree): -403.187408
Internal energy at 298.15 K (Hartree): -403.177654
Enthalpy at 298.15 K (Hartree): -403.176709
Free energy at 298.15 K (Hartree): -403.222486
Heat capacity at 298.15 K (cal/mol K): 35.012
Atomization energy at 0 K (kcal/mol): -1950.650004549
Atomization energy at 298.15 K (kcal/mol): -1962.304729206
Atomization enthalpy at 298.15 K (kcal/mol): -1973.56600572
Atomization free energy at 298.15 K (kcal/mol): -1816.413279269