Molecule SMILES: CC1OC2C1C2N1CC1
Rotational constants A, B, C (GHz): 4.02918, 1.12494, 1.06247
Dipole moment mu (Debye): 1.1174
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1225.1169
Zero-point vibrational energy (Hartree): 0.170365
Internal energy at 0 K (Hartree): -403.065309
Internal energy at 298.15 K (Hartree): -403.056848
Enthalpy at 298.15 K (Hartree): -403.055904
Free energy at 298.15 K (Hartree): -403.099345
Heat capacity at 298.15 K (cal/mol K): 32.225
Atomization energy at 0 K (kcal/mol): -1874.0317831581
Atomization energy at 298.15 K (kcal/mol): -1886.497876952
Atomization enthalpy at 298.15 K (kcal/mol): -1897.759780975
Atomization free energy at 298.15 K (kcal/mol): -1739.1411935001