Molecule SMILES: CC1C2NC2C11CC1
Rotational constants A, B, C (GHz): 3.01567, 2.13345, 1.60504
Dipole moment mu (Debye): 1.5898
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 884.1697
Zero-point vibrational energy (Hartree): 0.16602
Internal energy at 0 K (Hartree): -327.865274
Internal energy at 298.15 K (Hartree): -327.857824
Enthalpy at 298.15 K (Hartree): -327.85688
Free energy at 298.15 K (Hartree): -327.896521
Heat capacity at 298.15 K (cal/mol K): 29.631
Atomization energy at 0 K (kcal/mol): -1789.031924054
Atomization energy at 298.15 K (kcal/mol): -1801.243876703
Atomization enthalpy at 298.15 K (kcal/mol): -1811.91341223
Atomization free energy at 298.15 K (kcal/mol): -1661.774353872