Molecule SMILES: O=C1C2CCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.67995, 1.61162, 1.2797
Dipole moment mu (Debye): 4.6225
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 990.648
Zero-point vibrational energy (Hartree): 0.114533
Internal energy at 0 K (Hartree): -416.805692
Internal energy at 298.15 K (Hartree): -416.798431
Enthalpy at 298.15 K (Hartree): -416.797487
Free energy at 298.15 K (Hartree): -416.83747
Heat capacity at 298.15 K (cal/mol K): 27.678
Atomization energy at 0 K (kcal/mol): -1563.2008475891
Atomization energy at 298.15 K (kcal/mol): -1571.9765609541
Atomization enthalpy at 298.15 K (kcal/mol): -1580.273484952
Atomization free energy at 298.15 K (kcal/mol): -1460.01264012