Molecule SMILES: N#CC1C2C3CC2C13
Rotational constants A, B, C (GHz): 6.52731, 1.51781, 1.45407
Dipole moment mu (Debye): 4.2069
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.3038
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 862.8777
Zero-point vibrational energy (Hartree): 0.120594
Internal energy at 0 K (Hartree): -325.464163
Internal energy at 298.15 K (Hartree): -325.458109
Enthalpy at 298.15 K (Hartree): -325.457165
Free energy at 298.15 K (Hartree): -325.494337
Heat capacity at 298.15 K (cal/mol K): 23.775
Atomization energy at 0 K (kcal/mol): -1538.016401383
Atomization energy at 298.15 K (kcal/mol): -1547.55014562
Atomization enthalpy at 298.15 K (kcal/mol): -1555.847697127
Atomization free energy at 298.15 K (kcal/mol): -1436.827437588