Molecule SMILES: CC1C2NC2C=CC1=O
Rotational constants A, B, C (GHz): 2.43601, 1.8452, 1.17996
Dipole moment mu (Debye): 4.4015
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 1049.799
Zero-point vibrational energy (Hartree): 0.149163
Internal energy at 0 K (Hartree): -401.95998
Internal energy at 298.15 K (Hartree): -401.952153
Enthalpy at 298.15 K (Hartree): -401.951209
Free energy at 298.15 K (Hartree): -401.992393
Heat capacity at 298.15 K (cal/mol K): 30.417
Atomization energy at 0 K (kcal/mol): -1808.279507611
Atomization energy at 298.15 K (kcal/mol): -1819.3663366231
Atomization enthalpy at 298.15 K (kcal/mol): -1829.442248636
Atomization free energy at 298.15 K (kcal/mol): -1685.741432618