Molecule SMILES: N#CC1COC2CCC12
Rotational constants A, B, C (GHz): 2.9545, 1.44632, 1.13795
Dipole moment mu (Debye): 3.1294
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1082.1449
Zero-point vibrational energy (Hartree): 0.149974
Internal energy at 0 K (Hartree): -401.959257
Internal energy at 298.15 K (Hartree): -401.951643
Enthalpy at 298.15 K (Hartree): -401.950699
Free energy at 298.15 K (Hartree): -401.991874
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1807.825818604
Atomization energy at 298.15 K (kcal/mol): -1819.046307033
Atomization enthalpy at 298.15 K (kcal/mol): -1829.122219046
Atomization free energy at 298.15 K (kcal/mol): -1685.415755447