Molecule SMILES: CNC1=NCCOC1=O
Rotational constants A, B, C (GHz): 2.62939, 1.49748, 0.99609
Dipole moment mu (Debye): 2.0439
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1171.7718
Zero-point vibrational energy (Hartree): 0.137417
Internal energy at 0 K (Hartree): -455.190833
Internal energy at 298.15 K (Hartree): -455.182321
Enthalpy at 298.15 K (Hartree): -455.181377
Free energy at 298.15 K (Hartree): -455.224243
Heat capacity at 298.15 K (cal/mol K): 30.845
Atomization energy at 0 K (kcal/mol): -1667.861818681
Atomization energy at 298.15 K (kcal/mol): -1677.628996266
Atomization enthalpy at 298.15 K (kcal/mol): -1687.111912274
Atomization free energy at 298.15 K (kcal/mol): -1552.070720456