Molecule SMILES: CC1CC23NC(C12)C3=O
Rotational constants A, B, C (GHz): 4.00234, 1.28877, 1.19106
Dipole moment mu (Debye): 2.0115
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1080.1473
Zero-point vibrational energy (Hartree): 0.147892
Internal energy at 0 K (Hartree): -401.838109
Internal energy at 298.15 K (Hartree): -401.83042
Enthalpy at 298.15 K (Hartree): -401.829476
Free energy at 298.15 K (Hartree): -401.870088
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1731.804358272
Atomization energy at 298.15 K (kcal/mol): -1742.9777835261
Atomization enthalpy at 298.15 K (kcal/mol): -1753.053695539
Atomization free energy at 298.15 K (kcal/mol): -1608.993944373