Molecule SMILES: CN1C2C3C1C=CC23C
Rotational constants A, B, C (GHz): 2.89705, 1.65603, 1.48591
Dipole moment mu (Debye): 0.6357
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.1996
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1004.3062
Zero-point vibrational energy (Hartree): 0.17123
Internal energy at 0 K (Hartree): -365.969148
Internal energy at 298.15 K (Hartree): -365.96127
Enthalpy at 298.15 K (Hartree): -365.960326
Free energy at 298.15 K (Hartree): -366.000833
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1950.365742972
Atomization energy at 298.15 K (kcal/mol): -1963.1983020221
Atomization enthalpy at 298.15 K (kcal/mol): -1974.460206045
Atomization free energy at 298.15 K (kcal/mol): -1814.255903327