Molecule SMILES: CN1CC2(C1)OC2CO
Rotational constants A, B, C (GHz): 4.9353, 0.80738, 0.76404
Dipole moment mu (Debye): 2.1394
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 1538.8142
Zero-point vibrational energy (Hartree): 0.169213
Internal energy at 0 K (Hartree): -440.226983
Internal energy at 298.15 K (Hartree): -440.21761
Enthalpy at 298.15 K (Hartree): -440.216666
Free energy at 298.15 K (Hartree): -440.261576
Heat capacity at 298.15 K (cal/mol K): 34.411
Atomization energy at 0 K (kcal/mol): -1838.8078204611
Atomization energy at 298.15 K (kcal/mol): -1850.700998538
Atomization enthalpy at 298.15 K (kcal/mol): -1861.962902561
Atomization free energy at 298.15 K (kcal/mol): -1704.010729644