Molecule SMILES: CC12CN=C3OC1C23C
Rotational constants A, B, C (GHz): 2.25214, 1.93981, 1.53405
Dipole moment mu (Debye): 4.0894
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.162
Electronic spatial extent r2 (Bohr^2): 969.2382
Zero-point vibrational energy (Hartree): 0.144957
Internal energy at 0 K (Hartree): -401.820508
Internal energy at 298.15 K (Hartree): -401.812178
Enthalpy at 298.15 K (Hartree): -401.811234
Free energy at 298.15 K (Hartree): -401.852761
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1720.759572363
Atomization energy at 298.15 K (kcal/mol): -1731.5307643481
Atomization enthalpy at 298.15 K (kcal/mol): -1741.606676361
Atomization free energy at 298.15 K (kcal/mol): -1598.12109593