Molecule SMILES: CC12CC1NC=C2C=O
Rotational constants A, B, C (GHz): 2.66435, 1.56726, 1.13745
Dipole moment mu (Debye): 5.3196
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1088.8651
Zero-point vibrational energy (Hartree): 0.147938
Internal energy at 0 K (Hartree): -401.964563
Internal energy at 298.15 K (Hartree): -401.956264
Enthalpy at 298.15 K (Hartree): -401.95532
Free energy at 298.15 K (Hartree): -401.997087
Heat capacity at 298.15 K (cal/mol K): 31.919
Atomization energy at 0 K (kcal/mol): -1811.155381358
Atomization energy at 298.15 K (kcal/mol): -1821.946026122
Atomization enthalpy at 298.15 K (kcal/mol): -1832.021938135
Atomization free energy at 298.15 K (kcal/mol): -1688.6869598641