Molecule SMILES: N#CC1C2CC3CN1C23
Rotational constants A, B, C (GHz): 3.12417, 1.6033, 1.52735
Dipole moment mu (Debye): 3.9678
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 929.2035
Zero-point vibrational energy (Hartree): 0.138795
Internal energy at 0 K (Hartree): -380.818137
Internal energy at 298.15 K (Hartree): -380.811417
Enthalpy at 298.15 K (Hartree): -380.810473
Free energy at 298.15 K (Hartree): -380.849215
Heat capacity at 298.15 K (cal/mol K): 26.967
Atomization energy at 0 K (kcal/mol): -1707.343429943
Atomization energy at 298.15 K (kcal/mol): -1718.2363586741
Atomization enthalpy at 298.15 K (kcal/mol): -1727.719274682
Atomization free energy at 298.15 K (kcal/mol): -1590.6010280741