Molecule SMILES: CC1=NC2C=CCC2O1
Rotational constants A, B, C (GHz): 3.55816, 1.41619, 1.20044
Dipole moment mu (Debye): 1.3906
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1075.9027
Zero-point vibrational energy (Hartree): 0.149763
Internal energy at 0 K (Hartree): -401.992311
Internal energy at 298.15 K (Hartree): -401.984793
Enthalpy at 298.15 K (Hartree): -401.983849
Free energy at 298.15 K (Hartree): -402.024499
Heat capacity at 298.15 K (cal/mol K): 28.959
Atomization energy at 0 K (kcal/mol): -1828.56750109
Atomization energy at 298.15 K (kcal/mol): -1839.8482303831
Atomization enthalpy at 298.15 K (kcal/mol): -1849.924142396
Atomization free energy at 298.15 K (kcal/mol): -1705.888236572