Molecule SMILES: CCC1NC1C1(C)CN1
Rotational constants A, B, C (GHz): 2.81573, 1.05115, 0.99659
Dipole moment mu (Debye): 2.6965
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1376.7862
Zero-point vibrational energy (Hartree): 0.205925
Internal energy at 0 K (Hartree): -384.429955
Internal energy at 298.15 K (Hartree): -384.420061
Enthalpy at 298.15 K (Hartree): -384.419117
Free energy at 298.15 K (Hartree): -384.464808
Heat capacity at 298.15 K (cal/mol K): 37.219
Atomization energy at 0 K (kcal/mol): -2090.236871563
Atomization energy at 298.15 K (kcal/mol): -2104.469403192
Atomization enthalpy at 298.15 K (kcal/mol): -2117.51029523
Atomization free energy at 298.15 K (kcal/mol): -1935.750430853