Molecule SMILES: CC1(O)CC1NC=O
Rotational constants A, B, C (GHz): 3.28371, 1.54162, 1.35198
Dipole moment mu (Debye): 4.2318
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 970.8685
Zero-point vibrational energy (Hartree): 0.140333
Internal energy at 0 K (Hartree): -401.006436
Internal energy at 298.15 K (Hartree): -400.997682
Enthalpy at 298.15 K (Hartree): -400.996738
Free energy at 298.15 K (Hartree): -401.039724
Heat capacity at 298.15 K (cal/mol K): 31.867
Atomization energy at 0 K (kcal/mol): -1604.6032639001
Atomization energy at 298.15 K (kcal/mol): -1614.218584307
Atomization enthalpy at 298.15 K (kcal/mol): -1623.702127824
Atomization free energy at 298.15 K (kcal/mol): -1491.485354015