Molecule SMILES: C1CC1(CNC=O)O
Rotational constants A, B, C (GHz): 3.75857, 1.52355, 1.31277
Dipole moment mu (Debye): 4.6608
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 969.409
Zero-point vibrational energy (Hartree): 0.142101
Internal energy at 0 K (Hartree): -401.010115
Internal energy at 298.15 K (Hartree): -401.00203
Enthalpy at 298.15 K (Hartree): -401.001086
Free energy at 298.15 K (Hartree): -401.042803
Heat capacity at 298.15 K (cal/mol K): 30.147
Atomization energy at 0 K (kcal/mol): -1606.911869511
Atomization energy at 298.15 K (kcal/mol): -1616.946993439
Atomization enthalpy at 298.15 K (kcal/mol): -1626.430536956
Atomization free energy at 298.15 K (kcal/mol): -1493.417454226