Molecule SMILES: CN=C1OC2C1C2(C)C
Rotational constants A, B, C (GHz): 3.96254, 1.04194, 1.00245
Dipole moment mu (Debye): 2.2995
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1307.2074
Zero-point vibrational energy (Hartree): 0.168706
Internal energy at 0 K (Hartree): -403.124
Internal energy at 298.15 K (Hartree): -403.114478
Enthalpy at 298.15 K (Hartree): -403.113533
Free energy at 298.15 K (Hartree): -403.158186
Heat capacity at 298.15 K (cal/mol K): 35.157
Atomization energy at 0 K (kcal/mol): -1910.860913877
Atomization energy at 298.15 K (kcal/mol): -1922.661220622
Atomization enthalpy at 298.15 K (kcal/mol): -1933.922497136
Atomization free energy at 298.15 K (kcal/mol): -1776.064450569