Molecule SMILES: CC1C2NC=C(C=O)C12
Rotational constants A, B, C (GHz): 2.74266, 1.3489, 1.14131
Dipole moment mu (Debye): 5.6053
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2016
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1753
Electronic spatial extent r2 (Bohr^2): 1130.6657
Zero-point vibrational energy (Hartree): 0.148004
Internal energy at 0 K (Hartree): -401.961976
Internal energy at 298.15 K (Hartree): -401.953476
Enthalpy at 298.15 K (Hartree): -401.952532
Free energy at 298.15 K (Hartree): -401.995174
Heat capacity at 298.15 K (cal/mol K): 31.637
Atomization energy at 0 K (kcal/mol): -1809.532015575
Atomization energy at 298.15 K (kcal/mol): -1820.1965310301
Atomization enthalpy at 298.15 K (kcal/mol): -1830.272443043
Atomization free energy at 298.15 K (kcal/mol): -1687.4865351471