Molecule SMILES: N#CC1C2CCC1OC2
Rotational constants A, B, C (GHz): 3.09958, 1.43693, 1.3959
Dipole moment mu (Debye): 3.0628
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 999.4046
Zero-point vibrational energy (Hartree): 0.151135
Internal energy at 0 K (Hartree): -401.977478
Internal energy at 298.15 K (Hartree): -401.970343
Enthalpy at 298.15 K (Hartree): -401.969399
Free energy at 298.15 K (Hartree): -402.008989
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1819.2596600931
Atomization energy at 298.15 K (kcal/mol): -1830.7807253331
Atomization enthalpy at 298.15 K (kcal/mol): -1840.856637346
Atomization free energy at 298.15 K (kcal/mol): -1696.155571982