Molecule SMILES: CCC12NC1C1CC21C
Rotational constants A, B, C (GHz): 2.80041, 1.4129, 1.09711
Dipole moment mu (Debye): 1.8968
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1206.2531
Zero-point vibrational energy (Hartree): 0.193535
Internal energy at 0 K (Hartree): -367.138174
Internal energy at 298.15 K (Hartree): -367.129149
Enthalpy at 298.15 K (Hartree): -367.128205
Free energy at 298.15 K (Hartree): -367.171521
Heat capacity at 298.15 K (cal/mol K): 35.561
Atomization energy at 0 K (kcal/mol): -2056.088459292
Atomization energy at 298.15 K (kcal/mol): -2069.978371007
Atomization enthalpy at 298.15 K (kcal/mol): -2082.42626704
Atomization free energy at 298.15 K (kcal/mol): -1907.650577833