Molecule SMILES: O=CCC1CN1CC#C
Rotational constants A, B, C (GHz): 2.68189, 0.97491, 0.82109
Dipole moment mu (Debye): 2.5676
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1409.8615
Zero-point vibrational energy (Hartree): 0.144497
Internal energy at 0 K (Hartree): -401.880192
Internal energy at 298.15 K (Hartree): -401.870576
Enthalpy at 298.15 K (Hartree): -401.869632
Free energy at 298.15 K (Hartree): -401.915859
Heat capacity at 298.15 K (cal/mol K): 34.122
Atomization energy at 0 K (kcal/mol): -1758.2118195191
Atomization energy at 298.15 K (kcal/mol): -1768.17603493
Atomization enthalpy at 298.15 K (kcal/mol): -1778.251946943
Atomization free energy at 298.15 K (kcal/mol): -1637.715658812