Molecule SMILES: N#CCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 5.2793, 0.79173, 0.77702
Dipole moment mu (Debye): 4.7119
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1470.5692
Zero-point vibrational energy (Hartree): 0.14739
Internal energy at 0 K (Hartree): -401.900446
Internal energy at 298.15 K (Hartree): -401.89215
Enthalpy at 298.15 K (Hartree): -401.891206
Free energy at 298.15 K (Hartree): -401.93429
Heat capacity at 298.15 K (cal/mol K): 30.856
Atomization energy at 0 K (kcal/mol): -1770.921386805
Atomization energy at 298.15 K (kcal/mol): -1781.7139140961
Atomization enthalpy at 298.15 K (kcal/mol): -1791.789826109
Atomization free energy at 298.15 K (kcal/mol): -1649.281277191