Molecule SMILES: CC1OCC2=C1NC=C2
Rotational constants A, B, C (GHz): 3.06815, 1.57598, 1.1076
Dipole moment mu (Debye): 2.6251
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.1987
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1090.0461
Zero-point vibrational energy (Hartree): 0.150031
Internal energy at 0 K (Hartree): -401.980282
Internal energy at 298.15 K (Hartree): -401.972508
Enthalpy at 298.15 K (Hartree): -401.971564
Free energy at 298.15 K (Hartree): -402.012643
Heat capacity at 298.15 K (cal/mol K): 30.004
Atomization energy at 0 K (kcal/mol): -1821.0191953291
Atomization energy at 298.15 K (kcal/mol): -1832.139282318
Atomization enthalpy at 298.15 K (kcal/mol): -1842.215194331
Atomization free energy at 298.15 K (kcal/mol): -1698.4484898681