Molecule SMILES: OCC12CC1(O)C(=N)N2
Rotational constants A, B, C (GHz): 2.85174, 1.24672, 1.02175
Dipole moment mu (Debye): 1.9282
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1179.7071
Zero-point vibrational energy (Hartree): 0.135215
Internal energy at 0 K (Hartree): -455.096229
Internal energy at 298.15 K (Hartree): -455.087324
Enthalpy at 298.15 K (Hartree): -455.08638
Free energy at 298.15 K (Hartree): -455.130155
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1608.4969572451
Atomization energy at 298.15 K (kcal/mol): -1618.0175237931
Atomization enthalpy at 298.15 K (kcal/mol): -1627.5004398011
Atomization free energy at 298.15 K (kcal/mol): -1493.029653664