Molecule SMILES: C1CC1OC(=O)CN
Rotational constants A, B, C (GHz): 6.32023, 1.00318, 0.93566
Dipole moment mu (Debye): 1.7055
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1259.27
Zero-point vibrational energy (Hartree): 0.141304
Internal energy at 0 K (Hartree): -401.007211
Internal energy at 298.15 K (Hartree): -400.998388
Enthalpy at 298.15 K (Hartree): -400.997444
Free energy at 298.15 K (Hartree): -401.042252
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1605.089583375
Atomization energy at 298.15 K (kcal/mol): -1614.661605661
Atomization enthalpy at 298.15 K (kcal/mol): -1624.145149178
Atomization free energy at 298.15 K (kcal/mol): -1493.071696767