Molecule SMILES: CCCNc1n[nH]nn1
Rotational constants A, B, C (GHz): 6.50323, 0.70456, 0.6464
Dipole moment mu (Debye): 2.2012
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1711.6782
Zero-point vibrational energy (Hartree): 0.149301
Internal energy at 0 K (Hartree): -431.435465
Internal energy at 298.15 K (Hartree): -431.426511
Enthalpy at 298.15 K (Hartree): -431.425566
Free energy at 298.15 K (Hartree): -431.47061
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1648.224552035
Atomization energy at 298.15 K (kcal/mol): -1658.602295877
Atomization enthalpy at 298.15 K (kcal/mol): -1668.677580381
Atomization free energy at 298.15 K (kcal/mol): -1526.4244276261