Molecule SMILES: CC1NC11CCC1(C)O
Rotational constants A, B, C (GHz): 2.52984, 1.27695, 1.19499
Dipole moment mu (Debye): 2.672
Isotropic polarizability alpha (Bohr^3): 82.7
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1211.9115
Zero-point vibrational energy (Hartree): 0.192531
Internal energy at 0 K (Hartree): -404.322538
Internal energy at 298.15 K (Hartree): -404.312713
Enthalpy at 298.15 K (Hartree): -404.311769
Free energy at 298.15 K (Hartree): -404.356584
Heat capacity at 298.15 K (cal/mol K): 37.652
Atomization energy at 0 K (kcal/mol): -2035.102675805
Atomization energy at 298.15 K (kcal/mol): -2048.489952811
Atomization enthalpy at 298.15 K (kcal/mol): -2060.937848844
Atomization free energy at 298.15 K (kcal/mol): -1886.847399465