Molecule SMILES: CCC1C2N=COC12C
Rotational constants A, B, C (GHz): 2.54692, 1.45082, 1.18044
Dipole moment mu (Debye): 1.7212
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1155.3026
Zero-point vibrational energy (Hartree): 0.170974
Internal energy at 0 K (Hartree): -403.156712
Internal energy at 298.15 K (Hartree): -403.147914
Enthalpy at 298.15 K (Hartree): -403.14697
Free energy at 298.15 K (Hartree): -403.190396
Heat capacity at 298.15 K (cal/mol K): 33.092
Atomization energy at 0 K (kcal/mol): -1931.3879882851
Atomization energy at 298.15 K (kcal/mol): -1943.6426115461
Atomization enthalpy at 298.15 K (kcal/mol): -1954.904515569
Atomization free energy at 298.15 K (kcal/mol): -1796.2765154591