Molecule SMILES: OC1CC2(CC12)NC=O
Rotational constants A, B, C (GHz): 4.39237, 0.95719, 0.9249
Dipole moment mu (Debye): 4.3082
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1291.5116
Zero-point vibrational energy (Hartree): 0.147303
Internal energy at 0 K (Hartree): -439.073014
Internal energy at 298.15 K (Hartree): -439.06433
Enthalpy at 298.15 K (Hartree): -439.063386
Free energy at 298.15 K (Hartree): -439.107005
Heat capacity at 298.15 K (cal/mol K): 32.376
Atomization energy at 0 K (kcal/mol): -1742.5335071541
Atomization energy at 298.15 K (kcal/mol): -1753.0819334441
Atomization enthalpy at 298.15 K (kcal/mol): -1763.157845457
Atomization free energy at 298.15 K (kcal/mol): -1620.7296176911