Molecule SMILES: N#CC1(CCO1)C1CO1
Rotational constants A, B, C (GHz): 2.16937, 1.68557, 1.15317
Dipole moment mu (Debye): 2.9915
Isotropic polarizability alpha (Bohr^3): 68.57
HOMO energy (Hartree): -0.2779
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1072.2156
Zero-point vibrational energy (Hartree): 0.123545
Internal energy at 0 K (Hartree): -437.845944
Internal energy at 298.15 K (Hartree): -437.837657
Enthalpy at 298.15 K (Hartree): -437.836713
Free energy at 298.15 K (Hartree): -437.879542
Heat capacity at 298.15 K (cal/mol K): 29.719
Atomization energy at 0 K (kcal/mol): -1600.387658438
Atomization energy at 298.15 K (kcal/mol): -1609.408100313
Atomization enthalpy at 298.15 K (kcal/mol): -1618.298020316
Atomization free energy at 298.15 K (kcal/mol): -1491.70811971