Molecule SMILES: CC1CC11CNC(=O)O1
Rotational constants A, B, C (GHz): 3.93754, 1.10324, 1.00047
Dipole moment mu (Debye): 4.9146
Isotropic polarizability alpha (Bohr^3): 72.74
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.3102
Electronic spatial extent r2 (Bohr^2): 1225.3243
Zero-point vibrational energy (Hartree): 0.148157
Internal energy at 0 K (Hartree): -439.127241
Internal energy at 298.15 K (Hartree): -439.118863
Enthalpy at 298.15 K (Hartree): -439.117919
Free energy at 298.15 K (Hartree): -439.160429
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -1776.5614376971
Atomization energy at 298.15 K (kcal/mol): -1787.301881741
Atomization enthalpy at 298.15 K (kcal/mol): -1797.377793754
Atomization free energy at 298.15 K (kcal/mol): -1654.2536585071