Molecule SMILES: O=C1C=CN2CC12C#C
Rotational constants A, B, C (GHz): 2.66896, 1.76437, 1.23934
Dipole moment mu (Debye): 2.9935
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 978.7365
Zero-point vibrational energy (Hartree): 0.100429
Internal energy at 0 K (Hartree): -399.509439
Internal energy at 298.15 K (Hartree): -399.50207
Enthalpy at 298.15 K (Hartree): -399.501126
Free energy at 298.15 K (Hartree): -399.541162
Heat capacity at 298.15 K (cal/mol K): 28.43
Atomization energy at 0 K (kcal/mol): -1526.24621507
Atomization energy at 298.15 K (kcal/mol): -1534.066232228
Atomization enthalpy at 298.15 K (kcal/mol): -1541.770160221
Atomization free energy at 298.15 K (kcal/mol): -1430.017082411