Molecule SMILES: CC1OC(=O)N2CC12C
Rotational constants A, B, C (GHz): 2.45007, 1.67151, 1.21789
Dipole moment mu (Debye): 5.2865
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2877
Electronic spatial extent r2 (Bohr^2): 1067.3663
Zero-point vibrational energy (Hartree): 0.14721
Internal energy at 0 K (Hartree): -439.117245
Internal energy at 298.15 K (Hartree): -439.10884
Enthalpy at 298.15 K (Hartree): -439.107896
Free energy at 298.15 K (Hartree): -439.150073
Heat capacity at 298.15 K (cal/mol K): 31.672
Atomization energy at 0 K (kcal/mol): -1770.2888577331
Atomization energy at 298.15 K (kcal/mol): -1781.012359034
Atomization enthalpy at 298.15 K (kcal/mol): -1791.088271047
Atomization free energy at 298.15 K (kcal/mol): -1647.7551753031