Molecule SMILES: C1CC2C3OC3C3C1N23
Rotational constants A, B, C (GHz): 2.76201, 2.15418, 1.82392
Dipole moment mu (Debye): 0.3584
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0606
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 840.241
Zero-point vibrational energy (Hartree): 0.151705
Internal energy at 0 K (Hartree): -401.911779
Internal energy at 298.15 K (Hartree): -401.905713
Enthalpy at 298.15 K (Hartree): -401.904768
Free energy at 298.15 K (Hartree): -401.941863
Heat capacity at 298.15 K (cal/mol K): 26.045
Atomization energy at 0 K (kcal/mol): -1778.0329463021
Atomization energy at 298.15 K (kcal/mol): -1790.224818663
Atomization enthalpy at 298.15 K (kcal/mol): -1800.300103167
Atomization free energy at 298.15 K (kcal/mol): -1654.033402848