Molecule SMILES: CN1CC2(CC2)OC1=O
Rotational constants A, B, C (GHz): 3.31588, 1.31614, 1.03697
Dipole moment mu (Debye): 4.6492
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1172.215
Zero-point vibrational energy (Hartree): 0.147903
Internal energy at 0 K (Hartree): -439.123455
Internal energy at 298.15 K (Hartree): -439.11501
Enthalpy at 298.15 K (Hartree): -439.114066
Free energy at 298.15 K (Hartree): -439.156906
Heat capacity at 298.15 K (cal/mol K): 31.109
Atomization energy at 0 K (kcal/mol): -1774.185688623
Atomization energy at 298.15 K (kcal/mol): -1784.884089564
Atomization enthalpy at 298.15 K (kcal/mol): -1794.960001577
Atomization free energy at 298.15 K (kcal/mol): -1652.0429443