Molecule SMILES: N#CC1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.96486, 1.40802, 1.37715
Dipole moment mu (Debye): 4.1459
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2993
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1048.6758
Zero-point vibrational energy (Hartree): 0.175356
Internal energy at 0 K (Hartree): -366.058806
Internal energy at 298.15 K (Hartree): -366.051412
Enthalpy at 298.15 K (Hartree): -366.050468
Free energy at 298.15 K (Hartree): -366.090537
Heat capacity at 298.15 K (cal/mol K): 29.749
Atomization energy at 0 K (kcal/mol): -2006.626944894
Atomization energy at 298.15 K (kcal/mol): -2019.7632183001
Atomization enthalpy at 298.15 K (kcal/mol): -2031.025122323
Atomization free energy at 298.15 K (kcal/mol): -1870.545970663