Molecule SMILES: O=CNC1CCOC1
Rotational constants A, B, C (GHz): 5.0244, 1.22337, 1.14634
Dipole moment mu (Debye): 2.6414
Isotropic polarizability alpha (Bohr^3): 65.67
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1060.5036
Zero-point vibrational energy (Hartree): 0.143852
Internal energy at 0 K (Hartree): -401.027604
Internal energy at 298.15 K (Hartree): -401.019836
Enthalpy at 298.15 K (Hartree): -401.018892
Free energy at 298.15 K (Hartree): -401.06114
Heat capacity at 298.15 K (cal/mol K): 27.514
Atomization energy at 0 K (kcal/mol): -1617.886374412
Atomization energy at 298.15 K (kcal/mol): -1628.1204186931
Atomization enthalpy at 298.15 K (kcal/mol): -1637.60396221
Atomization free energy at 298.15 K (kcal/mol): -1504.9240867591