Molecule SMILES: N#CCC12CCC1CC2
Rotational constants A, B, C (GHz): 3.20878, 1.16173, 1.02216
Dipole moment mu (Debye): 4.0624
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1228.6224
Zero-point vibrational energy (Hartree): 0.171847
Internal energy at 0 K (Hartree): -366.00816
Internal energy at 298.15 K (Hartree): -365.999595
Enthalpy at 298.15 K (Hartree): -365.998651
Free energy at 298.15 K (Hartree): -366.04292
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1974.84612408
Atomization energy at 298.15 K (kcal/mol): -1987.2475844471
Atomization enthalpy at 298.15 K (kcal/mol): -1998.50948847
Atomization free energy at 298.15 K (kcal/mol): -1840.66587461