Molecule SMILES: N#CC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 2.83844, 2.0041, 1.41377
Dipole moment mu (Debye): 4.4555
Isotropic polarizability alpha (Bohr^3): 65.7
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 894.0629
Zero-point vibrational energy (Hartree): 0.11854
Internal energy at 0 K (Hartree): -362.637033
Internal energy at 298.15 K (Hartree): -362.629556
Enthalpy at 298.15 K (Hartree): -362.628612
Free energy at 298.15 K (Hartree): -362.669095
Heat capacity at 298.15 K (cal/mol K): 27.277
Atomization energy at 0 K (kcal/mol): -1509.81802945
Atomization energy at 298.15 K (kcal/mol): -1518.458200871
Atomization enthalpy at 298.15 K (kcal/mol): -1526.755752378
Atomization free energy at 298.15 K (kcal/mol): -1409.557778975