Molecule SMILES: CC1C(N)C(=O)OC1=N
Rotational constants A, B, C (GHz): 2.38338, 1.64053, 1.11168
Dipole moment mu (Debye): 2.5285
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1091.3956
Zero-point vibrational energy (Hartree): 0.136635
Internal energy at 0 K (Hartree): -455.196205
Internal energy at 298.15 K (Hartree): -455.187593
Enthalpy at 298.15 K (Hartree): -455.186649
Free energy at 298.15 K (Hartree): -455.229575
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1671.2327970291
Atomization energy at 298.15 K (kcal/mol): -1680.937223714
Atomization enthalpy at 298.15 K (kcal/mol): -1690.420139722
Atomization free energy at 298.15 K (kcal/mol): -1555.416598444