Molecule SMILES: OC1CC=CC2NC2C1
Rotational constants A, B, C (GHz): 2.75626, 1.44653, 1.10201
Dipole moment mu (Debye): 1.8794
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1133.9794
Zero-point vibrational energy (Hartree): 0.17333
Internal energy at 0 K (Hartree): -403.125134
Internal energy at 298.15 K (Hartree): -403.117129
Enthalpy at 298.15 K (Hartree): -403.116184
Free energy at 298.15 K (Hartree): -403.157356
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1911.5725090831
Atomization energy at 298.15 K (kcal/mol): -1924.324746981
Atomization enthalpy at 298.15 K (kcal/mol): -1935.586023495
Atomization free energy at 298.15 K (kcal/mol): -1775.543618099