Molecule SMILES: c1c(ocn1)C2CCC2
Rotational constants A, B, C (GHz): 4.91232, 1.00011, 0.9567
Dipole moment mu (Debye): 2.139
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1271.1355
Zero-point vibrational energy (Hartree): 0.150196
Internal energy at 0 K (Hartree): -401.973235
Internal energy at 298.15 K (Hartree): -401.965709
Enthalpy at 298.15 K (Hartree): -401.964765
Free energy at 298.15 K (Hartree): -402.006104
Heat capacity at 298.15 K (cal/mol K): 28.336
Atomization energy at 0 K (kcal/mol): -1816.5971394061
Atomization energy at 298.15 K (kcal/mol): -1827.8728486271
Atomization enthalpy at 298.15 K (kcal/mol): -1837.94876064
Atomization free energy at 298.15 K (kcal/mol): -1694.3452085171