Molecule SMILES: CCC1C=CCOC1=N
Rotational constants A, B, C (GHz): 2.5215, 1.41554, 1.05474
Dipole moment mu (Debye): 2.8708
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1209.9296
Zero-point vibrational energy (Hartree): 0.171609
Internal energy at 0 K (Hartree): -403.16983
Internal energy at 298.15 K (Hartree): -403.160807
Enthalpy at 298.15 K (Hartree): -403.159862
Free energy at 298.15 K (Hartree): -403.204427
Heat capacity at 298.15 K (cal/mol K): 33.176
Atomization energy at 0 K (kcal/mol): -1939.6196513471
Atomization energy at 298.15 K (kcal/mol): -1951.7330850831
Atomization enthalpy at 298.15 K (kcal/mol): -1962.994361597
Atomization free energy at 298.15 K (kcal/mol): -1805.0810942381