Molecule SMILES: OC1C2C1C1(O)CN2C1
Rotational constants A, B, C (GHz): 3.04952, 1.46844, 1.216
Dipole moment mu (Debye): 1.3743
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1045.5274
Zero-point vibrational energy (Hartree): 0.148598
Internal energy at 0 K (Hartree): -438.997683
Internal energy at 298.15 K (Hartree): -438.990296
Enthalpy at 298.15 K (Hartree): -438.989352
Free energy at 298.15 K (Hartree): -439.028936
Heat capacity at 298.15 K (cal/mol K): 30.765
Atomization energy at 0 K (kcal/mol): -1695.2626266751
Atomization energy at 298.15 K (kcal/mol): -1706.6249321381
Atomization enthalpy at 298.15 K (kcal/mol): -1716.700844151
Atomization free energy at 298.15 K (kcal/mol): -1571.74061757