Molecule SMILES: COC1(C)C2NC1C=C2
Rotational constants A, B, C (GHz): 2.84978, 1.65663, 1.3221
Dipole moment mu (Debye): 1.3217
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1034.7339
Zero-point vibrational energy (Hartree): 0.170851
Internal energy at 0 K (Hartree): -403.081735
Internal energy at 298.15 K (Hartree): -403.073365
Enthalpy at 298.15 K (Hartree): -403.072421
Free energy at 298.15 K (Hartree): -403.114496
Heat capacity at 298.15 K (cal/mol K): 33.087
Atomization energy at 0 K (kcal/mol): -1884.339245992
Atomization energy at 298.15 K (kcal/mol): -1896.862443105
Atomization enthalpy at 298.15 K (kcal/mol): -1908.124347128
Atomization free energy at 298.15 K (kcal/mol): -1748.648582359