Molecule SMILES: CCC12OC3(C)C1NC23
Rotational constants A, B, C (GHz): 3.1419, 1.35272, 1.13216
Dipole moment mu (Debye): 1.2254
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1169.7644
Zero-point vibrational energy (Hartree): 0.16936
Internal energy at 0 K (Hartree): -403.052488
Internal energy at 298.15 K (Hartree): -403.04377
Enthalpy at 298.15 K (Hartree): -403.042826
Free energy at 298.15 K (Hartree): -403.0857
Heat capacity at 298.15 K (cal/mol K): 33.486
Atomization energy at 0 K (kcal/mol): -1865.986490269
Atomization energy at 298.15 K (kcal/mol): -1878.29131425
Atomization enthalpy at 298.15 K (kcal/mol): -1889.553218273
Atomization free energy at 298.15 K (kcal/mol): -1730.578833195