Molecule SMILES: CCC12CC1C1C2N1C
Rotational constants A, B, C (GHz): 3.10973, 1.16843, 1.00433
Dipole moment mu (Debye): 1.2784
Isotropic polarizability alpha (Bohr^3): 87.21
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1311.5113
Zero-point vibrational energy (Hartree): 0.192991
Internal energy at 0 K (Hartree): -367.127361
Internal energy at 298.15 K (Hartree): -367.118358
Enthalpy at 298.15 K (Hartree): -367.117414
Free energy at 298.15 K (Hartree): -367.160761
Heat capacity at 298.15 K (cal/mol K): 35.319
Atomization energy at 0 K (kcal/mol): -2049.3032044751
Atomization energy at 298.15 K (kcal/mol): -2063.2069213881
Atomization enthalpy at 298.15 K (kcal/mol): -2075.654817421
Atomization free energy at 298.15 K (kcal/mol): -1900.8985809931