Molecule SMILES: CC(=O)N1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.02778, 1.15292, 1.05068
Dipole moment mu (Debye): 3.4265
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1185.716
Zero-point vibrational energy (Hartree): 0.146164
Internal energy at 0 K (Hartree): -401.889426
Internal energy at 298.15 K (Hartree): -401.881152
Enthalpy at 298.15 K (Hartree): -401.880208
Free energy at 298.15 K (Hartree): -401.92302
Heat capacity at 298.15 K (cal/mol K): 31.143
Atomization energy at 0 K (kcal/mol): -1764.006237625
Atomization energy at 298.15 K (kcal/mol): -1774.812570114
Atomization enthalpy at 298.15 K (kcal/mol): -1784.888482127
Atomization free energy at 298.15 K (kcal/mol): -1642.209250761