Molecule SMILES: N#CC12CC1OCCC2
Rotational constants A, B, C (GHz): 3.04491, 1.33892, 1.14876
Dipole moment mu (Debye): 3.8779
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 1105.1103
Zero-point vibrational energy (Hartree): 0.149611
Internal energy at 0 K (Hartree): -401.955898
Internal energy at 298.15 K (Hartree): -401.948123
Enthalpy at 298.15 K (Hartree): -401.947179
Free energy at 298.15 K (Hartree): -401.988122
Heat capacity at 298.15 K (cal/mol K): 30.183
Atomization energy at 0 K (kcal/mol): -1805.718015873
Atomization energy at 298.15 K (kcal/mol): -1816.8374753531
Atomization enthalpy at 298.15 K (kcal/mol): -1826.913387366
Atomization free energy at 298.15 K (kcal/mol): -1683.061341679