Molecule SMILES: CC1OCC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.24611, 1.26767, 0.973
Dipole moment mu (Debye): 3.3821
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1207.6868
Zero-point vibrational energy (Hartree): 0.148786
Internal energy at 0 K (Hartree): -439.120978
Internal energy at 298.15 K (Hartree): -439.112645
Enthalpy at 298.15 K (Hartree): -439.1117
Free energy at 298.15 K (Hartree): -439.154165
Heat capacity at 298.15 K (cal/mol K): 31.575
Atomization energy at 0 K (kcal/mol): -1772.6313488301
Atomization energy at 298.15 K (kcal/mol): -1783.4000307791
Atomization enthalpy at 298.15 K (kcal/mol): -1793.475315283
Atomization free energy at 298.15 K (kcal/mol): -1650.322942131