Molecule SMILES: O=C1C2CC2C11CN1
Rotational constants A, B, C (GHz): 3.18131, 2.32048, 1.60406
Dipole moment mu (Debye): 2.5137
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 805.1804
Zero-point vibrational energy (Hartree): 0.119716
Internal energy at 0 K (Hartree): -362.620953
Internal energy at 298.15 K (Hartree): -362.614312
Enthalpy at 298.15 K (Hartree): -362.613368
Free energy at 298.15 K (Hartree): -362.651661
Heat capacity at 298.15 K (cal/mol K): 25.583
Atomization energy at 0 K (kcal/mol): -1499.72768473
Atomization energy at 298.15 K (kcal/mol): -1508.8924536751
Atomization enthalpy at 298.15 K (kcal/mol): -1517.190005182
Atomization free energy at 298.15 K (kcal/mol): -1398.6177870691