Molecule SMILES: CCC12CC3C1C2N3C
Rotational constants A, B, C (GHz): 2.88048, 1.32044, 1.17851
Dipole moment mu (Debye): 0.9049
Isotropic polarizability alpha (Bohr^3): 85.91
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1191.1695
Zero-point vibrational energy (Hartree): 0.194085
Internal energy at 0 K (Hartree): -367.147224
Internal energy at 298.15 K (Hartree): -367.138501
Enthalpy at 298.15 K (Hartree): -367.137557
Free energy at 298.15 K (Hartree): -367.180446
Heat capacity at 298.15 K (cal/mol K): 34.129
Atomization energy at 0 K (kcal/mol): -2061.7674157421
Atomization energy at 298.15 K (kcal/mol): -2075.8468351751
Atomization enthalpy at 298.15 K (kcal/mol): -2088.294731208
Atomization free energy at 298.15 K (kcal/mol): -1913.2510956581