Molecule SMILES: c1c(oc(=O)[nH]1)N2CC2
Rotational constants A, B, C (GHz): 4.1645, 1.16453, 0.97955
Dipole moment mu (Debye): 3.3542
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 1164.7686
Zero-point vibrational energy (Hartree): 0.113533
Internal energy at 0 K (Hartree): -453.963753
Internal energy at 298.15 K (Hartree): -453.956171
Enthalpy at 298.15 K (Hartree): -453.955227
Free energy at 298.15 K (Hartree): -453.996321
Heat capacity at 298.15 K (cal/mol K): 28.328
Atomization energy at 0 K (kcal/mol): -1525.709694875
Atomization energy at 298.15 K (kcal/mol): -1534.283350342
Atomization enthalpy at 298.15 K (kcal/mol): -1542.58027434
Atomization free energy at 298.15 K (kcal/mol): -1422.761195844