Molecule SMILES: O=C1C=CC2NC2C1=O
Rotational constants A, B, C (GHz): 2.59615, 1.84408, 1.22529
Dipole moment mu (Debye): 5.9819
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0941
HOMO-LUMO gap (Hartree): 0.1448
Electronic spatial extent r2 (Bohr^2): 968.1379
Zero-point vibrational energy (Hartree): 0.102014
Internal energy at 0 K (Hartree): -436.689983
Internal energy at 298.15 K (Hartree): -436.682897
Enthalpy at 298.15 K (Hartree): -436.681953
Free energy at 298.15 K (Hartree): -436.721863
Heat capacity at 298.15 K (cal/mol K): 26.856
Atomization energy at 0 K (kcal/mol): -1502.863347203
Atomization energy at 298.15 K (kcal/mol): -1510.860321899
Atomization enthalpy at 298.15 K (kcal/mol): -1518.564249892
Atomization free energy at 298.15 K (kcal/mol): -1406.4767097851