Molecule SMILES: CC(C)NC1=NCCO1
Rotational constants A, B, C (GHz): 3.93778, 0.90308, 0.82724
Dipole moment mu (Debye): 1.3134
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1496.1162
Zero-point vibrational energy (Hartree): 0.183032
Internal energy at 0 K (Hartree): -420.439225
Internal energy at 298.15 K (Hartree): -420.429474
Enthalpy at 298.15 K (Hartree): -420.42853
Free energy at 298.15 K (Hartree): -420.474687
Heat capacity at 298.15 K (cal/mol K): 35.111
Atomization energy at 0 K (kcal/mol): -1959.720647144
Atomization energy at 298.15 K (kcal/mol): -1972.2651795631
Atomization enthalpy at 298.15 K (kcal/mol): -1984.120079591
Atomization free energy at 298.15 K (kcal/mol): -1818.731297515