Molecule SMILES: CNC1=C(CCC1)C=O
Rotational constants A, B, C (GHz): 2.26802, 1.28791, 0.84346
Dipole moment mu (Debye): 5.7802
Isotropic polarizability alpha (Bohr^3): 89.42
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0252
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1374.449
Zero-point vibrational energy (Hartree): 0.17135
Internal energy at 0 K (Hartree): -403.18417
Internal energy at 298.15 K (Hartree): -403.174721
Enthalpy at 298.15 K (Hartree): -403.173777
Free energy at 298.15 K (Hartree): -403.21877
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1948.618130407
Atomization energy at 298.15 K (kcal/mol): -1960.464245309
Atomization enthalpy at 298.15 K (kcal/mol): -1971.726149332
Atomization free energy at 298.15 K (kcal/mol): -1814.081455825