Molecule SMILES: O=C(C#N)C1C2CC1C2
Rotational constants A, B, C (GHz): 3.60743, 1.17129, 1.01409
Dipole moment mu (Debye): 3.9339
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0873
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 1165.3787
Zero-point vibrational energy (Hartree): 0.124797
Internal energy at 0 K (Hartree): -400.711755
Internal energy at 298.15 K (Hartree): -400.704113
Enthalpy at 298.15 K (Hartree): -400.703169
Free energy at 298.15 K (Hartree): -400.744724
Heat capacity at 298.15 K (cal/mol K): 28.367
Atomization energy at 0 K (kcal/mol): -1652.858706
Atomization energy at 298.15 K (kcal/mol): -1662.284518689
Atomization enthalpy at 298.15 K (kcal/mol): -1671.174438692
Atomization free energy at 298.15 K (kcal/mol): -1544.0404877831