Molecule SMILES: OC1C2NC2C1C1CO1
Rotational constants A, B, C (GHz): 3.05107, 1.28183, 1.05484
Dipole moment mu (Debye): 2.3619
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1154.2955
Zero-point vibrational energy (Hartree): 0.148211
Internal energy at 0 K (Hartree): -439.00522
Internal energy at 298.15 K (Hartree): -438.997265
Enthalpy at 298.15 K (Hartree): -438.996321
Free energy at 298.15 K (Hartree): -439.038362
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1699.9921620081
Atomization energy at 298.15 K (kcal/mol): -1710.9980423591
Atomization enthalpy at 298.15 K (kcal/mol): -1721.073954372
Atomization free energy at 298.15 K (kcal/mol): -1577.6555174041