Molecule SMILES: N#CCC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.32981, 0.98623, 0.95494
Dipole moment mu (Debye): 5.5029
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1239.0649
Zero-point vibrational energy (Hartree): 0.137034
Internal energy at 0 K (Hartree): -380.782416
Internal energy at 298.15 K (Hartree): -380.775117
Enthalpy at 298.15 K (Hartree): -380.774172
Free energy at 298.15 K (Hartree): -380.814757
Heat capacity at 298.15 K (cal/mol K): 28.04
Atomization energy at 0 K (kcal/mol): -1684.928180954
Atomization energy at 298.15 K (kcal/mol): -1695.4577819741
Atomization enthalpy at 298.15 K (kcal/mol): -1704.940070473
Atomization free energy at 298.15 K (kcal/mol): -1568.978322952