Molecule SMILES: CC1CC(O)C1NC=O
Rotational constants A, B, C (GHz): 2.51124, 1.11901, 0.98669
Dipole moment mu (Debye): 2.5831
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1299.4128
Zero-point vibrational energy (Hartree): 0.170392
Internal energy at 0 K (Hartree): -440.301177
Internal energy at 298.15 K (Hartree): -440.291559
Enthalpy at 298.15 K (Hartree): -440.290615
Free energy at 298.15 K (Hartree): -440.336553
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -1885.3652232071
Atomization energy at 298.15 K (kcal/mol): -1897.104661579
Atomization enthalpy at 298.15 K (kcal/mol): -1908.366565602
Atomization free energy at 298.15 K (kcal/mol): -1751.059471937