Molecule SMILES: CC12NC1C1OC(=N)C21
Rotational constants A, B, C (GHz): 3.13573, 1.53418, 1.30406
Dipole moment mu (Debye): 4.1956
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1013.3865
Zero-point vibrational energy (Hartree): 0.136497
Internal energy at 0 K (Hartree): -417.946393
Internal energy at 298.15 K (Hartree): -417.938975
Enthalpy at 298.15 K (Hartree): -417.938031
Free energy at 298.15 K (Hartree): -417.978033
Heat capacity at 298.15 K (cal/mol K): 29.41
Atomization energy at 0 K (kcal/mol): -1651.149371484
Atomization energy at 298.15 K (kcal/mol): -1661.6036714241
Atomization enthalpy at 298.15 K (kcal/mol): -1671.086587432
Atomization free energy at 298.15 K (kcal/mol): -1534.503606001