Molecule SMILES: C1C2C3OC3C=CCN12
Rotational constants A, B, C (GHz): 2.48627, 2.00435, 1.35623
Dipole moment mu (Debye): 1.4442
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 964.7003
Zero-point vibrational energy (Hartree): 0.149752
Internal energy at 0 K (Hartree): -401.89241
Internal energy at 298.15 K (Hartree): -401.88528
Enthalpy at 298.15 K (Hartree): -401.884336
Free energy at 298.15 K (Hartree): -401.92373
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1765.8787244811
Atomization energy at 298.15 K (kcal/mol): -1777.4029272661
Atomization enthalpy at 298.15 K (kcal/mol): -1787.478839279
Atomization free energy at 298.15 K (kcal/mol): -1642.654782151