Molecule SMILES: O=C1CCN2CC12C#N
Rotational constants A, B, C (GHz): 2.60988, 1.66627, 1.19076
Dipole moment mu (Debye): 5.9292
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1018.0222
Zero-point vibrational energy (Hartree): 0.113446
Internal energy at 0 K (Hartree): -416.815441
Internal energy at 298.15 K (Hartree): -416.807937
Enthalpy at 298.15 K (Hartree): -416.806993
Free energy at 298.15 K (Hartree): -416.847573
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1569.3184328301
Atomization energy at 298.15 K (kcal/mol): -1577.9416615081
Atomization enthalpy at 298.15 K (kcal/mol): -1586.238585506
Atomization free energy at 298.15 K (kcal/mol): -1466.3523635471