Molecule SMILES: CC1CC(C)(C1)NC=O
Rotational constants A, B, C (GHz): 2.96212, 1.03895, 0.95807
Dipole moment mu (Debye): 3.5274
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 1366.4339
Zero-point vibrational energy (Hartree): 0.192891
Internal energy at 0 K (Hartree): -404.376368
Internal energy at 298.15 K (Hartree): -404.366451
Enthalpy at 298.15 K (Hartree): -404.365507
Free energy at 298.15 K (Hartree): -404.411058
Heat capacity at 298.15 K (cal/mol K): 37.193
Atomization energy at 0 K (kcal/mol): -2068.8814852751
Atomization energy at 298.15 K (kcal/mol): -2082.2110314531
Atomization enthalpy at 298.15 K (kcal/mol): -2094.658927486
Atomization free energy at 298.15 K (kcal/mol): -1921.0303247311