Molecule SMILES: OC1C2CC1N2CC#C
Rotational constants A, B, C (GHz): 4.64945, 0.93656, 0.89149
Dipole moment mu (Debye): 1.5007
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1325.0013
Zero-point vibrational energy (Hartree): 0.146136
Internal energy at 0 K (Hartree): -401.820108
Internal energy at 298.15 K (Hartree): -401.81165
Enthalpy at 298.15 K (Hartree): -401.810706
Free energy at 298.15 K (Hartree): -401.853397
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1720.5085687631
Atomization energy at 298.15 K (kcal/mol): -1731.199439596
Atomization enthalpy at 298.15 K (kcal/mol): -1741.275351609
Atomization free energy at 298.15 K (kcal/mol): -1598.5201916541