Molecule SMILES: OC1CC2(O)C1NC2=N
Rotational constants A, B, C (GHz): 2.7696, 1.50363, 1.18205
Dipole moment mu (Debye): 2.787
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1053.973
Zero-point vibrational energy (Hartree): 0.135818
Internal energy at 0 K (Hartree): -455.112497
Internal energy at 298.15 K (Hartree): -455.104196
Enthalpy at 298.15 K (Hartree): -455.103252
Free energy at 298.15 K (Hartree): -455.145123
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1618.7052736571
Atomization energy at 298.15 K (kcal/mol): -1628.604855641
Atomization enthalpy at 298.15 K (kcal/mol): -1638.087771649
Atomization free energy at 298.15 K (kcal/mol): -1502.4222083761