Molecule SMILES: CCC1(C)NC1C1CN1
Rotational constants A, B, C (GHz): 2.80333, 1.1149, 0.9274
Dipole moment mu (Debye): 2.7815
Isotropic polarizability alpha (Bohr^3): 86.23
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1383.9771
Zero-point vibrational energy (Hartree): 0.206195
Internal energy at 0 K (Hartree): -384.427979
Internal energy at 298.15 K (Hartree): -384.418152
Enthalpy at 298.15 K (Hartree): -384.417208
Free energy at 298.15 K (Hartree): -384.462635
Heat capacity at 298.15 K (cal/mol K): 37.053
Atomization energy at 0 K (kcal/mol): -2088.996913779
Atomization energy at 298.15 K (kcal/mol): -2103.2714885111
Atomization enthalpy at 298.15 K (kcal/mol): -2116.312380549
Atomization free energy at 298.15 K (kcal/mol): -1934.386853796