Molecule SMILES: CC1CC2OC2C(=O)N1
Rotational constants A, B, C (GHz): 2.40655, 1.63428, 1.06194
Dipole moment mu (Debye): 4.7088
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1129.8534
Zero-point vibrational energy (Hartree): 0.148995
Internal energy at 0 K (Hartree): -439.110067
Internal energy at 298.15 K (Hartree): -439.102039
Enthalpy at 298.15 K (Hartree): -439.101094
Free energy at 298.15 K (Hartree): -439.142757
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1765.7845981311
Atomization energy at 298.15 K (kcal/mol): -1776.744670325
Atomization enthalpy at 298.15 K (kcal/mol): -1786.819954829
Atomization free energy at 298.15 K (kcal/mol): -1643.1643194591