Molecule SMILES: C1CNC(=O)C=C1CO
Rotational constants A, B, C (GHz): 2.69569, 1.21503, 0.8605
Dipole moment mu (Debye): 5.6501
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1306.3813
Zero-point vibrational energy (Hartree): 0.148902
Internal energy at 0 K (Hartree): -439.128863
Internal energy at 298.15 K (Hartree): -439.120173
Enthalpy at 298.15 K (Hartree): -439.119229
Free energy at 298.15 K (Hartree): -439.162497
Heat capacity at 298.15 K (cal/mol K): 32.08
Atomization energy at 0 K (kcal/mol): -1777.5792572951
Atomization energy at 298.15 K (kcal/mol): -1788.123918531
Atomization enthalpy at 298.15 K (kcal/mol): -1798.199830544
Atomization free energy at 298.15 K (kcal/mol): -1655.551347119