Molecule SMILES: CCCC12NC1C1OC21
Rotational constants A, B, C (GHz): 4.11036, 0.93454, 0.8743
Dipole moment mu (Debye): 3.3839
Isotropic polarizability alpha (Bohr^3): 78.78
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1410.3422
Zero-point vibrational energy (Hartree): 0.169543
Internal energy at 0 K (Hartree): -403.048263
Internal energy at 298.15 K (Hartree): -403.039604
Enthalpy at 298.15 K (Hartree): -403.03866
Free energy at 298.15 K (Hartree): -403.082074
Heat capacity at 298.15 K (cal/mol K): 33.067
Atomization energy at 0 K (kcal/mol): -1863.3352647441
Atomization energy at 298.15 K (kcal/mol): -1875.6771117561
Atomization enthalpy at 298.15 K (kcal/mol): -1886.939015779
Atomization free energy at 298.15 K (kcal/mol): -1728.303485561