Molecule SMILES: CC1(C)CC1NC=O
Rotational constants A, B, C (GHz): 3.18163, 1.51656, 1.34613
Dipole moment mu (Debye): 3.3598
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1017.1065
Zero-point vibrational energy (Hartree): 0.164133
Internal energy at 0 K (Hartree): -365.083544
Internal energy at 298.15 K (Hartree): -365.074498
Enthalpy at 298.15 K (Hartree): -365.073554
Free energy at 298.15 K (Hartree): -365.117161
Heat capacity at 298.15 K (cal/mol K): 32.975
Atomization energy at 0 K (kcal/mol): -1789.3224607211
Atomization energy at 298.15 K (kcal/mol): -1800.5322814971
Atomization enthalpy at 298.15 K (kcal/mol): -1811.201817024
Atomization free energy at 298.15 K (kcal/mol): -1663.2960631971