Molecule SMILES: N#CC1CCC1C1CC1
Rotational constants A, B, C (GHz): 2.41611, 1.28264, 0.95977
Dipole moment mu (Debye): 3.9547
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1282.5525
Zero-point vibrational energy (Hartree): 0.17193
Internal energy at 0 K (Hartree): -366.006943
Internal energy at 298.15 K (Hartree): -365.998245
Enthalpy at 298.15 K (Hartree): -365.997301
Free energy at 298.15 K (Hartree): -366.040965
Heat capacity at 298.15 K (cal/mol K): 32.596
Atomization energy at 0 K (kcal/mol): -1974.082445627
Atomization energy at 298.15 K (kcal/mol): -1986.400447297
Atomization enthalpy at 298.15 K (kcal/mol): -1997.66235132
Atomization free energy at 298.15 K (kcal/mol): -1839.4390945151