Molecule SMILES: OC1CC2NC(=N)C12O
Rotational constants A, B, C (GHz): 2.1033, 1.68409, 1.59388
Dipole moment mu (Debye): 2.3263
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 974.5623
Zero-point vibrational energy (Hartree): 0.135284
Internal energy at 0 K (Hartree): -455.113944
Internal energy at 298.15 K (Hartree): -455.105168
Enthalpy at 298.15 K (Hartree): -455.104224
Free energy at 298.15 K (Hartree): -455.147596
Heat capacity at 298.15 K (cal/mol K): 32.648
Atomization energy at 0 K (kcal/mol): -1619.6132791801
Atomization energy at 298.15 K (kcal/mol): -1629.2147943891
Atomization enthalpy at 298.15 K (kcal/mol): -1638.697710397
Atomization free energy at 298.15 K (kcal/mol): -1503.9740381331