Molecule SMILES: CC1C2C3N1C2(C)C3=O
Rotational constants A, B, C (GHz): 3.18599, 1.4528, 1.1431
Dipole moment mu (Debye): 3.5244
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1099.8727
Zero-point vibrational energy (Hartree): 0.146302
Internal energy at 0 K (Hartree): -401.875081
Internal energy at 298.15 K (Hartree): -401.866854
Enthalpy at 298.15 K (Hartree): -401.86591
Free energy at 298.15 K (Hartree): -401.907572
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1755.0046210201
Atomization energy at 298.15 K (kcal/mol): -1765.840446432
Atomization enthalpy at 298.15 K (kcal/mol): -1775.916358445
Atomization free energy at 298.15 K (kcal/mol): -1632.5154917291