Molecule SMILES: CC1(O)CC2(NC12)C#N
Rotational constants A, B, C (GHz): 3.64271, 1.14927, 1.03578
Dipole moment mu (Debye): 4.0445
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2643
Electronic spatial extent r2 (Bohr^2): 1173.7409
Zero-point vibrational energy (Hartree): 0.134953
Internal energy at 0 K (Hartree): -417.97713
Internal energy at 298.15 K (Hartree): -417.968562
Enthalpy at 298.15 K (Hartree): -417.967617
Free energy at 298.15 K (Hartree): -418.009948
Heat capacity at 298.15 K (cal/mol K): 32.815
Atomization energy at 0 K (kcal/mol): -1670.437115617
Atomization energy at 298.15 K (kcal/mol): -1680.169780207
Atomization enthalpy at 298.15 K (kcal/mol): -1689.652068706
Atomization free energy at 298.15 K (kcal/mol): -1554.5305557361