Molecule SMILES: N#CC1C2CCOC12
Rotational constants A, B, C (GHz): 3.37503, 1.97044, 1.8172
Dipole moment mu (Debye): 4.3095
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 788.9711
Zero-point vibrational energy (Hartree): 0.1209
Internal energy at 0 K (Hartree): -362.663663
Internal energy at 298.15 K (Hartree): -362.656956
Enthalpy at 298.15 K (Hartree): -362.656012
Free energy at 298.15 K (Hartree): -362.694734
Heat capacity at 298.15 K (cal/mol K): 25.029
Atomization energy at 0 K (kcal/mol): -1526.52859412
Atomization energy at 298.15 K (kcal/mol): -1535.651947471
Atomization enthalpy at 298.15 K (kcal/mol): -1543.949498978
Atomization free energy at 298.15 K (kcal/mol): -1425.646482226