Molecule SMILES: CCCc1n[nH]nn1
Rotational constants A, B, C (GHz): 6.90271, 1.06966, 0.99484
Dipole moment mu (Debye): 1.9929
Isotropic polarizability alpha (Bohr^3): 66.16
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1180.8494
Zero-point vibrational energy (Hartree): 0.132174
Internal energy at 0 K (Hartree): -376.100434
Internal energy at 298.15 K (Hartree): -376.092739
Enthalpy at 298.15 K (Hartree): -376.091795
Free energy at 298.15 K (Hartree): -376.133946
Heat capacity at 298.15 K (cal/mol K): 26.778
Atomization energy at 0 K (kcal/mol): -1490.784426462
Atomization energy at 298.15 K (kcal/mol): -1500.175098647
Atomization enthalpy at 298.15 K (kcal/mol): -1509.065646159
Atomization free energy at 298.15 K (kcal/mol): -1384.080286066