Molecule SMILES: CC12OC3C1C2C3C#N
Rotational constants A, B, C (GHz): 4.92722, 1.16039, 1.07531
Dipole moment mu (Debye): 3.7702
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2802
Electronic spatial extent r2 (Bohr^2): 1116.2307
Zero-point vibrational energy (Hartree): 0.124063
Internal energy at 0 K (Hartree): -400.698884
Internal energy at 298.15 K (Hartree): -400.691376
Enthalpy at 298.15 K (Hartree): -400.690432
Free energy at 298.15 K (Hartree): -400.73079
Heat capacity at 298.15 K (cal/mol K): 28.88
Atomization energy at 0 K (kcal/mol): -1644.7820376611
Atomization energy at 298.15 K (kcal/mol): -1654.291936556
Atomization enthalpy at 298.15 K (kcal/mol): -1663.181856559
Atomization free energy at 298.15 K (kcal/mol): -1535.296777377