Molecule SMILES: ON=C1CN2CC12C#C
Rotational constants A, B, C (GHz): 2.61148, 1.3867, 0.99438
Dipole moment mu (Debye): 1.0181
Isotropic polarizability alpha (Bohr^3): 78.16
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1157.9655
Zero-point vibrational energy (Hartree): 0.110658
Internal energy at 0 K (Hartree): -416.67625
Internal energy at 298.15 K (Hartree): -416.667996
Enthalpy at 298.15 K (Hartree): -416.667052
Free energy at 298.15 K (Hartree): -416.709033
Heat capacity at 298.15 K (cal/mol K): 31.308
Atomization energy at 0 K (kcal/mol): -1481.974827611
Atomization energy at 298.15 K (kcal/mol): -1490.127424539
Atomization enthalpy at 298.15 K (kcal/mol): -1498.424348537
Atomization free energy at 298.15 K (kcal/mol): -1379.417266687