Molecule SMILES: CCC1(CC)NC1C#C
Rotational constants A, B, C (GHz): 2.58487, 1.1392, 0.92987
Dipole moment mu (Debye): 1.8547
Isotropic polarizability alpha (Bohr^3): 89.35
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1372.5897
Zero-point vibrational energy (Hartree): 0.191845
Internal energy at 0 K (Hartree): -367.160721
Internal energy at 298.15 K (Hartree): -367.150234
Enthalpy at 298.15 K (Hartree): -367.14929
Free energy at 298.15 K (Hartree): -367.196154
Heat capacity at 298.15 K (cal/mol K): 38.965
Atomization energy at 0 K (kcal/mol): -2070.2369047151
Atomization energy at 298.15 K (kcal/mol): -2083.2093982721
Atomization enthalpy at 298.15 K (kcal/mol): -2095.657294305
Atomization free energy at 298.15 K (kcal/mol): -1923.10800703