Molecule SMILES: CCC12CN3C1C2C3C
Rotational constants A, B, C (GHz): 3.77112, 1.1138, 1.04859
Dipole moment mu (Debye): 1.7473
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1284.82
Zero-point vibrational energy (Hartree): 0.194351
Internal energy at 0 K (Hartree): -367.147288
Internal energy at 298.15 K (Hartree): -367.138582
Enthalpy at 298.15 K (Hartree): -367.137638
Free energy at 298.15 K (Hartree): -367.180468
Heat capacity at 298.15 K (cal/mol K): 34.064
Atomization energy at 0 K (kcal/mol): -2061.807576318
Atomization energy at 298.15 K (kcal/mol): -2075.897663404
Atomization enthalpy at 298.15 K (kcal/mol): -2088.345559437
Atomization free energy at 298.15 K (kcal/mol): -1913.2649008561