Molecule SMILES: CCC12N=COC1C2C
Rotational constants A, B, C (GHz): 2.57984, 1.43631, 1.22211
Dipole moment mu (Debye): 1.3025
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1137.0769
Zero-point vibrational energy (Hartree): 0.170923
Internal energy at 0 K (Hartree): -403.155372
Internal energy at 298.15 K (Hartree): -403.146511
Enthalpy at 298.15 K (Hartree): -403.145567
Free energy at 298.15 K (Hartree): -403.188977
Heat capacity at 298.15 K (cal/mol K): 33.149
Atomization energy at 0 K (kcal/mol): -1930.547126225
Atomization energy at 298.15 K (kcal/mol): -1942.762216419
Atomization enthalpy at 298.15 K (kcal/mol): -1954.0241204421
Atomization free energy at 298.15 K (kcal/mol): -1795.386080188