Molecule SMILES: C1OC11C2C3CCC1N23
Rotational constants A, B, C (GHz): 3.25348, 1.63319, 1.4555
Dipole moment mu (Debye): 2.9662
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 953.0812
Zero-point vibrational energy (Hartree): 0.14975
Internal energy at 0 K (Hartree): -401.891879
Internal energy at 298.15 K (Hartree): -401.885099
Enthalpy at 298.15 K (Hartree): -401.884155
Free energy at 298.15 K (Hartree): -401.922906
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1765.5455172021
Atomization energy at 298.15 K (kcal/mol): -1777.2893481371
Atomization enthalpy at 298.15 K (kcal/mol): -1787.36526015
Atomization free energy at 298.15 K (kcal/mol): -1642.1377147351