Molecule SMILES: O=CC1CC2(COC2)N1
Rotational constants A, B, C (GHz): 3.56946, 1.15147, 1.02952
Dipole moment mu (Debye): 2.7666
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1180.1058
Zero-point vibrational energy (Hartree): 0.147162
Internal energy at 0 K (Hartree): -439.044903
Internal energy at 298.15 K (Hartree): -439.036592
Enthalpy at 298.15 K (Hartree): -439.035648
Free energy at 298.15 K (Hartree): -439.078707
Heat capacity at 298.15 K (cal/mol K): 30.343
Atomization energy at 0 K (kcal/mol): -1724.8936016551
Atomization energy at 298.15 K (kcal/mol): -1735.6760888021
Atomization enthalpy at 298.15 K (kcal/mol): -1745.752000815
Atomization free energy at 298.15 K (kcal/mol): -1602.9723680091