Molecule SMILES: CC1=CCc2c1ocn2
Rotational constants A, B, C (GHz): 3.13798, 1.66778, 1.10383
Dipole moment mu (Debye): 1.8801
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 1054.4952
Zero-point vibrational energy (Hartree): 0.125984
Internal energy at 0 K (Hartree): -400.788274
Internal energy at 298.15 K (Hartree): -400.781073
Enthalpy at 298.15 K (Hartree): -400.780128
Free energy at 298.15 K (Hartree): -400.819831
Heat capacity at 298.15 K (cal/mol K): 27.739
Atomization energy at 0 K (kcal/mol): -1700.8750671711
Atomization energy at 298.15 K (kcal/mol): -1710.5776113291
Atomization enthalpy at 298.15 K (kcal/mol): -1719.466903823
Atomization free energy at 298.15 K (kcal/mol): -1591.1708062461