Molecule SMILES: NC1=NCC2OCC12O
Rotational constants A, B, C (GHz): 2.30846, 1.88481, 1.38781
Dipole moment mu (Debye): 3.1056
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 972.2082
Zero-point vibrational energy (Hartree): 0.13735
Internal energy at 0 K (Hartree): -455.137759
Internal energy at 298.15 K (Hartree): -455.129901
Enthalpy at 298.15 K (Hartree): -455.128956
Free energy at 298.15 K (Hartree): -455.169764
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1634.557406015
Atomization energy at 298.15 K (kcal/mol): -1644.734974486
Atomization enthalpy at 298.15 K (kcal/mol): -1654.217262985
Atomization free energy at 298.15 K (kcal/mol): -1517.884657645