Molecule SMILES: CC1C2N3C1CC23C=O
Rotational constants A, B, C (GHz): 4.72484, 1.12566, 1.03268
Dipole moment mu (Debye): 3.3535
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1182.2077
Zero-point vibrational energy (Hartree): 0.14754
Internal energy at 0 K (Hartree): -401.90406
Internal energy at 298.15 K (Hartree): -401.896179
Enthalpy at 298.15 K (Hartree): -401.895235
Free energy at 298.15 K (Hartree): -401.936431
Heat capacity at 298.15 K (cal/mol K): 30.096
Atomization energy at 0 K (kcal/mol): -1773.1892043311
Atomization energy at 298.15 K (kcal/mol): -1784.2421478571
Atomization enthalpy at 298.15 K (kcal/mol): -1794.31805987
Atomization free energy at 298.15 K (kcal/mol): -1650.6247739601