Molecule SMILES: CCC12CC1(C)C1NC21
Rotational constants A, B, C (GHz): 2.40212, 1.46272, 1.18178
Dipole moment mu (Debye): 1.2488
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0929
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1188.2246
Zero-point vibrational energy (Hartree): 0.194057
Internal energy at 0 K (Hartree): -367.162274
Internal energy at 298.15 K (Hartree): -367.153203
Enthalpy at 298.15 K (Hartree): -367.152259
Free energy at 298.15 K (Hartree): -367.195828
Heat capacity at 298.15 K (cal/mol K): 35.184
Atomization energy at 0 K (kcal/mol): -2071.2114261921
Atomization energy at 298.15 K (kcal/mol): -2085.0724724931
Atomization enthalpy at 298.15 K (kcal/mol): -2097.520368526
Atomization free energy at 298.15 K (kcal/mol): -1922.9034390961