Molecule SMILES: Cc1ncco1
Rotational constants A, B, C (GHz): 9.16324, 3.7188, 2.68951
Dipole moment mu (Debye): 1.3368
Isotropic polarizability alpha (Bohr^3): 47.52
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 474.9666
Zero-point vibrational energy (Hartree): 0.086046
Internal energy at 0 K (Hartree): -285.330157
Internal energy at 298.15 K (Hartree): -285.32495
Enthalpy at 298.15 K (Hartree): -285.324006
Free energy at 298.15 K (Hartree): -285.358812
Heat capacity at 298.15 K (cal/mol K): 18.156
Atomization energy at 0 K (kcal/mol): -1125.289299376
Atomization energy at 298.15 K (kcal/mol): -1131.798450233
Atomization enthalpy at 298.15 K (kcal/mol): -1137.725272738
Atomization free energy at 298.15 K (kcal/mol): -1054.51632432