Molecule SMILES: O=C1CN2CCC12C#N
Rotational constants A, B, C (GHz): 2.17129, 1.79174, 1.29745
Dipole moment mu (Debye): 4.8781
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1001.1218
Zero-point vibrational energy (Hartree): 0.112445
Internal energy at 0 K (Hartree): -416.784478
Internal energy at 298.15 K (Hartree): -416.776734
Enthalpy at 298.15 K (Hartree): -416.775789
Free energy at 298.15 K (Hartree): -416.817268
Heat capacity at 298.15 K (cal/mol K): 28.47
Atomization energy at 0 K (kcal/mol): -1549.888871663
Atomization energy at 298.15 K (kcal/mol): -1558.361498181
Atomization enthalpy at 298.15 K (kcal/mol): -1566.65779467
Atomization free energy at 298.15 K (kcal/mol): -1447.3357033021