Molecule SMILES: CCC1=CC2NC1C2O
Rotational constants A, B, C (GHz): 3.59419, 1.07058, 1.02124
Dipole moment mu (Debye): 2.2117
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1273.2059
Zero-point vibrational energy (Hartree): 0.172385
Internal energy at 0 K (Hartree): -403.107529
Internal energy at 298.15 K (Hartree): -403.099296
Enthalpy at 298.15 K (Hartree): -403.098352
Free energy at 298.15 K (Hartree): -403.140485
Heat capacity at 298.15 K (cal/mol K): 32.419
Atomization energy at 0 K (kcal/mol): -1900.525213138
Atomization energy at 298.15 K (kcal/mol): -1913.134378984
Atomization enthalpy at 298.15 K (kcal/mol): -1924.396283007
Atomization free energy at 298.15 K (kcal/mol): -1764.9569137601