Molecule SMILES: C1CC1COC(=O)CN
Rotational constants A, B, C (GHz): 5.3726, 0.65213, 0.6103
Dipole moment mu (Debye): 2.0589
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1851.8437
Zero-point vibrational energy (Hartree): 0.170135
Internal energy at 0 K (Hartree): -440.298589
Internal energy at 298.15 K (Hartree): -440.288401
Enthalpy at 298.15 K (Hartree): -440.287457
Free energy at 298.15 K (Hartree): -440.336049
Heat capacity at 298.15 K (cal/mol K): 35.28
Atomization energy at 0 K (kcal/mol): -1883.741229915
Atomization energy at 298.15 K (kcal/mol): -1895.122988157
Atomization enthalpy at 298.15 K (kcal/mol): -1906.38489218
Atomization free energy at 298.15 K (kcal/mol): -1750.743207401