Molecule SMILES: C1OC2C3C4CN(C34)C12
Rotational constants A, B, C (GHz): 3.33375, 1.8974, 1.71842
Dipole moment mu (Debye): 1.1187
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 855.8397
Zero-point vibrational energy (Hartree): 0.151349
Internal energy at 0 K (Hartree): -401.872651
Internal energy at 298.15 K (Hartree): -401.866654
Enthalpy at 298.15 K (Hartree): -401.865709
Free energy at 298.15 K (Hartree): -401.902697
Heat capacity at 298.15 K (cal/mol K): 25.814
Atomization energy at 0 K (kcal/mol): -1753.4797741501
Atomization energy at 298.15 K (kcal/mol): -1765.714944632
Atomization enthalpy at 298.15 K (kcal/mol): -1775.790229136
Atomization free energy at 298.15 K (kcal/mol): -1629.4563853541