Molecule SMILES: NC(=O)C1CC=CC1O
Rotational constants A, B, C (GHz): 2.73197, 1.34569, 1.1007
Dipole moment mu (Debye): 2.6504
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1133.8513
Zero-point vibrational energy (Hartree): 0.148928
Internal energy at 0 K (Hartree): -439.125684
Internal energy at 298.15 K (Hartree): -439.117145
Enthalpy at 298.15 K (Hartree): -439.116201
Free energy at 298.15 K (Hartree): -439.15932
Heat capacity at 298.15 K (cal/mol K): 32.493
Atomization energy at 0 K (kcal/mol): -1775.584406184
Atomization energy at 298.15 K (kcal/mol): -1786.223821279
Atomization enthalpy at 298.15 K (kcal/mol): -1796.299733292
Atomization free energy at 298.15 K (kcal/mol): -1653.557751026