Molecule SMILES: CC1C2(CC2)C2NC12C
Rotational constants A, B, C (GHz): 2.64126, 1.40142, 1.19773
Dipole moment mu (Debye): 1.7078
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1178.1777
Zero-point vibrational energy (Hartree): 0.193522
Internal energy at 0 K (Hartree): -367.162348
Internal energy at 298.15 K (Hartree): -367.153277
Enthalpy at 298.15 K (Hartree): -367.152333
Free energy at 298.15 K (Hartree): -367.19546
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -2071.2578618581
Atomization energy at 298.15 K (kcal/mol): -2085.1189081591
Atomization enthalpy at 298.15 K (kcal/mol): -2097.566804192
Atomization free energy at 298.15 K (kcal/mol): -1922.6725157841