Molecule SMILES: C1NC11C2OC1C21CN1
Rotational constants A, B, C (GHz): 3.46606, 1.45857, 1.18505
Dipole moment mu (Debye): 1.5969
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1046.1689
Zero-point vibrational energy (Hartree): 0.136162
Internal energy at 0 K (Hartree): -417.852578
Internal energy at 298.15 K (Hartree): -417.845307
Enthalpy at 298.15 K (Hartree): -417.844363
Free energy at 298.15 K (Hartree): -417.884093
Heat capacity at 298.15 K (cal/mol K): 29.151
Atomization energy at 0 K (kcal/mol): -1592.279614649
Atomization energy at 298.15 K (kcal/mol): -1602.826158412
Atomization enthalpy at 298.15 K (kcal/mol): -1612.30907442
Atomization free energy at 298.15 K (kcal/mol): -1475.555410541