Molecule SMILES: O=CC#CC#CC1CN1
Rotational constants A, B, C (GHz): 12.38203, 0.43885, 0.43698
Dipole moment mu (Debye): 3.9019
Isotropic polarizability alpha (Bohr^3): 102.76
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0862
HOMO-LUMO gap (Hartree): 0.1654
Electronic spatial extent r2 (Bohr^2): 2356.0963
Zero-point vibrational energy (Hartree): 0.099655
Internal energy at 0 K (Hartree): -399.473753
Internal energy at 298.15 K (Hartree): -399.464702
Enthalpy at 298.15 K (Hartree): -399.463758
Free energy at 298.15 K (Hartree): -399.509463
Heat capacity at 298.15 K (cal/mol K): 30.273
Atomization energy at 0 K (kcal/mol): -1503.8529288961
Atomization energy at 298.15 K (kcal/mol): -1510.617475916
Atomization enthalpy at 298.15 K (kcal/mol): -1518.321403909
Atomization free energy at 298.15 K (kcal/mol): -1410.1256746201