Molecule SMILES: N#CC1OC11C2CC1C2
Rotational constants A, B, C (GHz): 3.8252, 1.22603, 1.10655
Dipole moment mu (Debye): 4.155
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1103.5052
Zero-point vibrational energy (Hartree): 0.12487
Internal energy at 0 K (Hartree): -400.680259
Internal energy at 298.15 K (Hartree): -400.673047
Enthalpy at 298.15 K (Hartree): -400.672103
Free energy at 298.15 K (Hartree): -400.712129
Heat capacity at 298.15 K (cal/mol K): 27.937
Atomization energy at 0 K (kcal/mol): -1633.094682536
Atomization energy at 298.15 K (kcal/mol): -1642.790324095
Atomization enthalpy at 298.15 K (kcal/mol): -1651.680244098
Atomization free energy at 298.15 K (kcal/mol): -1523.586831928