Molecule SMILES: C1NC1C1NC11COC1
Rotational constants A, B, C (GHz): 3.84797, 0.95498, 0.87984
Dipole moment mu (Debye): 1.8283
Isotropic polarizability alpha (Bohr^3): 76.62
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1364.4209
Zero-point vibrational energy (Hartree): 0.15994
Internal energy at 0 K (Hartree): -419.118731
Internal energy at 298.15 K (Hartree): -419.110329
Enthalpy at 298.15 K (Hartree): -419.109385
Free energy at 298.15 K (Hartree): -419.152703
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1758.950397612
Atomization energy at 298.15 K (kcal/mol): -1770.564334184
Atomization enthalpy at 298.15 K (kcal/mol): -1781.233242202
Atomization free energy at 298.15 K (kcal/mol): -1630.397021345