Molecule SMILES: OC12C3C1N1CC2CC31
Rotational constants A, B, C (GHz): 2.90857, 1.95659, 1.86907
Dipole moment mu (Debye): 2.3212
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 844.4004
Zero-point vibrational energy (Hartree): 0.15098
Internal energy at 0 K (Hartree): -401.90096
Internal energy at 298.15 K (Hartree): -401.89482
Enthalpy at 298.15 K (Hartree): -401.893876
Free energy at 298.15 K (Hartree): -401.930943
Heat capacity at 298.15 K (cal/mol K): 27.056
Atomization energy at 0 K (kcal/mol): -1771.243926431
Atomization energy at 298.15 K (kcal/mol): -1783.389363126
Atomization enthalpy at 298.15 K (kcal/mol): -1793.465275139
Atomization free energy at 298.15 K (kcal/mol): -1647.181004568