Molecule SMILES: CCC(C)C1=NOC=C1
Rotational constants A, B, C (GHz): 3.70036, 0.91027, 0.88427
Dipole moment mu (Debye): 2.8332
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1425.8368
Zero-point vibrational energy (Hartree): 0.170705
Internal energy at 0 K (Hartree): -403.156428
Internal energy at 298.15 K (Hartree): -403.147241
Enthalpy at 298.15 K (Hartree): -403.146296
Free energy at 298.15 K (Hartree): -403.191198
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1931.209775729
Atomization energy at 298.15 K (kcal/mol): -1943.2202979891
Atomization enthalpy at 298.15 K (kcal/mol): -1954.481574503
Atomization free energy at 298.15 K (kcal/mol): -1796.7797776771