Molecule SMILES: CC1OCC2NC2C=C1
Rotational constants A, B, C (GHz): 3.25748, 1.36717, 1.07492
Dipole moment mu (Debye): 1.9398
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1160.1742
Zero-point vibrational energy (Hartree): 0.172683
Internal energy at 0 K (Hartree): -403.117231
Internal energy at 298.15 K (Hartree): -403.10919
Enthalpy at 298.15 K (Hartree): -403.108246
Free energy at 298.15 K (Hartree): -403.149435
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1906.6133054561
Atomization energy at 298.15 K (kcal/mol): -1919.34295303
Atomization enthalpy at 298.15 K (kcal/mol): -1930.604857053
Atomization free energy at 298.15 K (kcal/mol): -1770.57311931