Molecule SMILES: CC1C(N)C(=N)OC1=O
Rotational constants A, B, C (GHz): 2.38836, 1.63667, 1.10821
Dipole moment mu (Debye): 2.6475
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1091.0724
Zero-point vibrational energy (Hartree): 0.136695
Internal energy at 0 K (Hartree): -455.196912
Internal energy at 298.15 K (Hartree): -455.188275
Enthalpy at 298.15 K (Hartree): -455.187331
Free energy at 298.15 K (Hartree): -455.230385
Heat capacity at 298.15 K (cal/mol K): 31.891
Atomization energy at 0 K (kcal/mol): -1671.676445892
Atomization energy at 298.15 K (kcal/mol): -1681.365184852
Atomization enthalpy at 298.15 K (kcal/mol): -1690.84810086
Atomization free energy at 298.15 K (kcal/mol): -1555.924880734