Molecule SMILES: CCC12CC1C1NC21
Rotational constants A, B, C (GHz): 4.07137, 1.62205, 1.44579
Dipole moment mu (Debye): 1.6514
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2028
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 952.3681
Zero-point vibrational energy (Hartree): 0.165671
Internal energy at 0 K (Hartree): -327.842951
Internal energy at 298.15 K (Hartree): -327.835456
Enthalpy at 298.15 K (Hartree): -327.834512
Free energy at 298.15 K (Hartree): -327.874553
Heat capacity at 298.15 K (cal/mol K): 29.654
Atomization energy at 0 K (kcal/mol): -1775.0240406471
Atomization energy at 298.15 K (kcal/mol): -1787.2077553911
Atomization enthalpy at 298.15 K (kcal/mol): -1797.877290918
Atomization free energy at 298.15 K (kcal/mol): -1647.9892361601