Molecule SMILES: CC12CC3(CC1N23)C=O
Rotational constants A, B, C (GHz): 3.54881, 1.3147, 1.12968
Dipole moment mu (Debye): 2.9429
Isotropic polarizability alpha (Bohr^3): 76.71
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1112.6077
Zero-point vibrational energy (Hartree): 0.146961
Internal energy at 0 K (Hartree): -401.90655
Internal energy at 298.15 K (Hartree): -401.898467
Enthalpy at 298.15 K (Hartree): -401.897523
Free energy at 298.15 K (Hartree): -401.939325
Heat capacity at 298.15 K (cal/mol K): 30.691
Atomization energy at 0 K (kcal/mol): -1774.751701741
Atomization energy at 298.15 K (kcal/mol): -1785.6778884491
Atomization enthalpy at 298.15 K (kcal/mol): -1795.753800462
Atomization free energy at 298.15 K (kcal/mol): -1652.4407850061