Molecule SMILES: OC1C2C3C1C2C31CN1
Rotational constants A, B, C (GHz): 5.30971, 1.09973, 1.09084
Dipole moment mu (Debye): 2.0268
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1147.0326
Zero-point vibrational energy (Hartree): 0.148262
Internal energy at 0 K (Hartree): -401.831039
Internal energy at 298.15 K (Hartree): -401.823742
Enthalpy at 298.15 K (Hartree): -401.822798
Free energy at 298.15 K (Hartree): -401.862513
Heat capacity at 298.15 K (cal/mol K): 29.568
Atomization energy at 0 K (kcal/mol): -1727.367869642
Atomization energy at 298.15 K (kcal/mol): -1738.7872784241
Atomization enthalpy at 298.15 K (kcal/mol): -1748.863190437
Atomization free energy at 298.15 K (kcal/mol): -1604.240563698