Molecule SMILES: CC(C)c1cnoc1N
Rotational constants A, B, C (GHz): 2.56932, 1.24309, 1.02128
Dipole moment mu (Debye): 3.878
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1251.2764
Zero-point vibrational energy (Hartree): 0.15897
Internal energy at 0 K (Hartree): -419.213357
Internal energy at 298.15 K (Hartree): -419.204006
Enthalpy at 298.15 K (Hartree): -419.203062
Free energy at 298.15 K (Hartree): -419.248478
Heat capacity at 298.15 K (cal/mol K): 34.475
Atomization energy at 0 K (kcal/mol): -1818.329064246
Atomization energy at 298.15 K (kcal/mol): -1829.3474947771
Atomization enthalpy at 298.15 K (kcal/mol): -1840.016402795
Atomization free energy at 298.15 K (kcal/mol): -1690.49669582