Molecule SMILES: CC1C2C3OC=NC2C13
Rotational constants A, B, C (GHz): 4.2765, 1.43498, 1.24077
Dipole moment mu (Debye): 2.0977
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1025.7117
Zero-point vibrational energy (Hartree): 0.150567
Internal energy at 0 K (Hartree): -401.91635
Internal energy at 298.15 K (Hartree): -401.909546
Enthalpy at 298.15 K (Hartree): -401.908602
Free energy at 298.15 K (Hartree): -401.947237
Heat capacity at 298.15 K (cal/mol K): 27.782
Atomization energy at 0 K (kcal/mol): -1780.9012899411
Atomization energy at 298.15 K (kcal/mol): -1792.63006066
Atomization enthalpy at 298.15 K (kcal/mol): -1802.705972673
Atomization free energy at 298.15 K (kcal/mol): -1657.405636214