Molecule SMILES: CC12CC1NC=CC2=O
Rotational constants A, B, C (GHz): 2.38023, 1.92213, 1.23886
Dipole moment mu (Debye): 5.2925
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1025.1712
Zero-point vibrational energy (Hartree): 0.149074
Internal energy at 0 K (Hartree): -401.979015
Internal energy at 298.15 K (Hartree): -401.970995
Enthalpy at 298.15 K (Hartree): -401.970051
Free energy at 298.15 K (Hartree): -402.011133
Heat capacity at 298.15 K (cal/mol K): 31.516
Atomization energy at 0 K (kcal/mol): -1820.224141426
Atomization energy at 298.15 K (kcal/mol): -1831.1898612011
Atomization enthalpy at 298.15 K (kcal/mol): -1841.265773214
Atomization free energy at 298.15 K (kcal/mol): -1697.500951278