Molecule SMILES: C1CC1(C(=O)N)OC=O
Rotational constants A, B, C (GHz): 2.57142, 1.3652, 0.98718
Dipole moment mu (Debye): 6.8323
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1170.1234
Zero-point vibrational energy (Hartree): 0.122281
Internal energy at 0 K (Hartree): -475.057181
Internal energy at 298.15 K (Hartree): -475.048135
Enthalpy at 298.15 K (Hartree): -475.047191
Free energy at 298.15 K (Hartree): -475.091645
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1596.2649243081
Atomization energy at 298.15 K (kcal/mol): -1604.8084593431
Atomization enthalpy at 298.15 K (kcal/mol): -1613.698379346
Atomization free energy at 298.15 K (kcal/mol): -1487.8727847021