Molecule SMILES: CC#CC1CCC2NC12
Rotational constants A, B, C (GHz): 4.03158, 0.89091, 0.80465
Dipole moment mu (Debye): 1.3553
Isotropic polarizability alpha (Bohr^3): 88.11
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1500.5629
Zero-point vibrational energy (Hartree): 0.17207
Internal energy at 0 K (Hartree): -365.97997
Internal energy at 298.15 K (Hartree): -365.970967
Enthalpy at 298.15 K (Hartree): -365.970023
Free energy at 298.15 K (Hartree): -366.017009
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1957.15664537
Atomization energy at 298.15 K (kcal/mol): -1969.2832567951
Atomization enthalpy at 298.15 K (kcal/mol): -1980.545160818
Atomization free energy at 298.15 K (kcal/mol): -1824.406488911