Molecule SMILES: CCC1=CCCC2NC12
Rotational constants A, B, C (GHz): 2.78817, 1.26552, 0.97372
Dipole moment mu (Debye): 1.43
Isotropic polarizability alpha (Bohr^3): 88.71
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1305.7356
Zero-point vibrational energy (Hartree): 0.196332
Internal energy at 0 K (Hartree): -367.208265
Internal energy at 298.15 K (Hartree): -367.199526
Enthalpy at 298.15 K (Hartree): -367.198582
Free energy at 298.15 K (Hartree): -367.24189
Heat capacity at 298.15 K (cal/mol K): 33.813
Atomization energy at 0 K (kcal/mol): -2100.071192611
Atomization energy at 298.15 K (kcal/mol): -2114.1405719001
Atomization enthalpy at 298.15 K (kcal/mol): -2126.588467933
Atomization free energy at 298.15 K (kcal/mol): -1951.8077586541