Molecule SMILES: CC1=CC2NC3C2OC13
Rotational constants A, B, C (GHz): 3.00966, 1.76915, 1.49779
Dipole moment mu (Debye): 0.9055
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 946.497
Zero-point vibrational energy (Hartree): 0.149654
Internal energy at 0 K (Hartree): -401.890897
Internal energy at 298.15 K (Hartree): -401.884059
Enthalpy at 298.15 K (Hartree): -401.883115
Free energy at 298.15 K (Hartree): -401.921814
Heat capacity at 298.15 K (cal/mol K): 28.35
Atomization energy at 0 K (kcal/mol): -1764.929303364
Atomization energy at 298.15 K (kcal/mol): -1776.636738777
Atomization enthalpy at 298.15 K (kcal/mol): -1786.71265079
Atomization free energy at 298.15 K (kcal/mol): -1641.452474907