Molecule SMILES: O=C1NC=NC2COC12
Rotational constants A, B, C (GHz): 2.59224, 1.94554, 1.25347
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 954.4301
Zero-point vibrational energy (Hartree): 0.115497
Internal energy at 0 K (Hartree): -453.963206
Internal energy at 298.15 K (Hartree): -453.956197
Enthalpy at 298.15 K (Hartree): -453.955253
Free energy at 298.15 K (Hartree): -453.995349
Heat capacity at 298.15 K (cal/mol K): 26.176
Atomization energy at 0 K (kcal/mol): -1525.366447452
Atomization energy at 298.15 K (kcal/mol): -1534.299665576
Atomization enthalpy at 298.15 K (kcal/mol): -1542.596589574
Atomization free energy at 298.15 K (kcal/mol): -1422.151257096