Molecule SMILES: N#CCC12CC3C(O1)C23
Rotational constants A, B, C (GHz): 4.29425, 1.18466, 1.14857
Dipole moment mu (Debye): 5.112
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1080.9494
Zero-point vibrational energy (Hartree): 0.124502
Internal energy at 0 K (Hartree): -400.693228
Internal energy at 298.15 K (Hartree): -400.685941
Enthalpy at 298.15 K (Hartree): -400.684997
Free energy at 298.15 K (Hartree): -400.725467
Heat capacity at 298.15 K (cal/mol K): 28.099
Atomization energy at 0 K (kcal/mol): -1641.232846757
Atomization energy at 298.15 K (kcal/mol): -1650.8814251411
Atomization enthalpy at 298.15 K (kcal/mol): -1659.771345144
Atomization free energy at 298.15 K (kcal/mol): -1531.95654697