Molecule SMILES: CCC1C2C3CN2C13C
Rotational constants A, B, C (GHz): 3.09781, 1.27089, 1.05948
Dipole moment mu (Debye): 1.7308
Isotropic polarizability alpha (Bohr^3): 86.76
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.082
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1248.7967
Zero-point vibrational energy (Hartree): 0.193755
Internal energy at 0 K (Hartree): -367.127002
Internal energy at 298.15 K (Hartree): -367.118232
Enthalpy at 298.15 K (Hartree): -367.117288
Free energy at 298.15 K (Hartree): -367.160271
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -2049.0779287441
Atomization energy at 298.15 K (kcal/mol): -2063.1278552541
Atomization enthalpy at 298.15 K (kcal/mol): -2075.575751287
Atomization free energy at 298.15 K (kcal/mol): -1900.5911015831