Molecule SMILES: CCN1CCN=C1OC
Rotational constants A, B, C (GHz): 2.00707, 1.60913, 0.99624
Dipole moment mu (Debye): 1.6394
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1267.5444
Zero-point vibrational energy (Hartree): 0.183289
Internal energy at 0 K (Hartree): -420.42435
Internal energy at 298.15 K (Hartree): -420.414616
Enthalpy at 298.15 K (Hartree): -420.413672
Free energy at 298.15 K (Hartree): -420.459505
Heat capacity at 298.15 K (cal/mol K): 34.582
Atomization energy at 0 K (kcal/mol): -1950.386450769
Atomization energy at 298.15 K (kcal/mol): -1962.9416508411
Atomization enthalpy at 298.15 K (kcal/mol): -1974.796550869
Atomization free energy at 298.15 K (kcal/mol): -1809.204455877