Molecule SMILES: OC1CCC2NC12C#C
Rotational constants A, B, C (GHz): 2.56521, 1.45831, 1.23606
Dipole moment mu (Debye): 2.703
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1084.8764
Zero-point vibrational energy (Hartree): 0.148284
Internal energy at 0 K (Hartree): -401.900022
Internal energy at 298.15 K (Hartree): -401.891822
Enthalpy at 298.15 K (Hartree): -401.890878
Free energy at 298.15 K (Hartree): -401.932809
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1770.655322989
Atomization energy at 298.15 K (kcal/mol): -1781.5080911441
Atomization enthalpy at 298.15 K (kcal/mol): -1791.584003157
Atomization free energy at 298.15 K (kcal/mol): -1648.3519363621