Molecule SMILES: N#CC1COC11CC1
Rotational constants A, B, C (GHz): 3.26102, 1.88402, 1.38452
Dipole moment mu (Debye): 2.8294
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 890.4946
Zero-point vibrational energy (Hartree): 0.118719
Internal energy at 0 K (Hartree): -362.636997
Internal energy at 298.15 K (Hartree): -362.629721
Enthalpy at 298.15 K (Hartree): -362.628777
Free energy at 298.15 K (Hartree): -362.66892
Heat capacity at 298.15 K (cal/mol K): 26.723
Atomization energy at 0 K (kcal/mol): -1509.795439126
Atomization energy at 298.15 K (kcal/mol): -1518.561739856
Atomization enthalpy at 298.15 K (kcal/mol): -1526.859291363
Atomization free energy at 298.15 K (kcal/mol): -1409.4479649