Molecule SMILES: CCn1c(noc1=O)C
Rotational constants A, B, C (GHz): 2.00761, 1.8727, 1.05271
Dipole moment mu (Debye): 5.7788
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1135.4609
Zero-point vibrational energy (Hartree): 0.135481
Internal energy at 0 K (Hartree): -455.184271
Internal energy at 298.15 K (Hartree): -455.175427
Enthalpy at 298.15 K (Hartree): -455.174483
Free energy at 298.15 K (Hartree): -455.218671
Heat capacity at 298.15 K (cal/mol K): 31.522
Atomization energy at 0 K (kcal/mol): -1663.7441046231
Atomization energy at 298.15 K (kcal/mol): -1673.30294922
Atomization enthalpy at 298.15 K (kcal/mol): -1682.785865228
Atomization free energy at 298.15 K (kcal/mol): -1548.574240308