Molecule SMILES: CCN1C2C1C(O)C2O
Rotational constants A, B, C (GHz): 3.19206, 1.111, 0.98098
Dipole moment mu (Debye): 1.8643
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0535
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1281.9466
Zero-point vibrational energy (Hartree): 0.169998
Internal energy at 0 K (Hartree): -440.224616
Internal energy at 298.15 K (Hartree): -440.215473
Enthalpy at 298.15 K (Hartree): -440.214528
Free energy at 298.15 K (Hartree): -440.258548
Heat capacity at 298.15 K (cal/mol K): 34.672
Atomization energy at 0 K (kcal/mol): -1837.3225066581
Atomization energy at 298.15 K (kcal/mol): -1849.360011805
Atomization enthalpy at 298.15 K (kcal/mol): -1860.621288319
Atomization free energy at 298.15 K (kcal/mol): -1702.1106323921