Molecule SMILES: CCc1[nH]cc(n1)NC
Rotational constants A, B, C (GHz): 4.42954, 0.89527, 0.77487
Dipole moment mu (Debye): 2.4789
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1531.181
Zero-point vibrational energy (Hartree): 0.172074
Internal energy at 0 K (Hartree): -399.373298
Internal energy at 298.15 K (Hartree): -399.363688
Enthalpy at 298.15 K (Hartree): -399.362744
Free energy at 298.15 K (Hartree): -399.408626
Heat capacity at 298.15 K (cal/mol K): 34.957
Atomization energy at 0 K (kcal/mol): -1906.42254272
Atomization energy at 298.15 K (kcal/mol): -1918.1670011641
Atomization enthalpy at 298.15 K (kcal/mol): -1929.428905187
Atomization free energy at 298.15 K (kcal/mol): -1771.9825045241