Molecule SMILES: C1CC2C1C21CN=CO1
Rotational constants A, B, C (GHz): 4.14347, 1.30674, 1.18519
Dipole moment mu (Debye): 2.0444
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1072.0638
Zero-point vibrational energy (Hartree): 0.149608
Internal energy at 0 K (Hartree): -401.926469
Internal energy at 298.15 K (Hartree): -401.91927
Enthalpy at 298.15 K (Hartree): -401.918325
Free energy at 298.15 K (Hartree): -401.958367
Heat capacity at 298.15 K (cal/mol K): 28.253
Atomization energy at 0 K (kcal/mol): -1787.2510535121
Atomization energy at 298.15 K (kcal/mol): -1798.7319581761
Atomization enthalpy at 298.15 K (kcal/mol): -1808.80724268
Atomization free energy at 298.15 K (kcal/mol): -1664.3898113841