Molecule SMILES: O=C1CCC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.64759, 1.1978, 1.08451
Dipole moment mu (Debye): 1.7575
Isotropic polarizability alpha (Bohr^3): 71.04
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1101.03
Zero-point vibrational energy (Hartree): 0.113842
Internal energy at 0 K (Hartree): -416.82436
Internal energy at 298.15 K (Hartree): -416.816852
Enthalpy at 298.15 K (Hartree): -416.815908
Free energy at 298.15 K (Hartree): -416.856558
Heat capacity at 298.15 K (cal/mol K): 28.34
Atomization energy at 0 K (kcal/mol): -1574.9151856011
Atomization energy at 298.15 K (kcal/mol): -1583.5359042431
Atomization enthalpy at 298.15 K (kcal/mol): -1591.832828241
Atomization free energy at 298.15 K (kcal/mol): -1471.990531912