Molecule SMILES: CCC1(CN1)C(C)O
Rotational constants A, B, C (GHz): 2.75301, 1.50245, 1.33945
Dipole moment mu (Debye): 2.25
Isotropic polarizability alpha (Bohr^3): 74
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1075.3414
Zero-point vibrational energy (Hartree): 0.187503
Internal energy at 0 K (Hartree): -366.238549
Internal energy at 298.15 K (Hartree): -366.228994
Enthalpy at 298.15 K (Hartree): -366.228049
Free energy at 298.15 K (Hartree): -366.272572
Heat capacity at 298.15 K (cal/mol K): 35.429
Atomization energy at 0 K (kcal/mol): -1886.246873352
Atomization energy at 298.15 K (kcal/mol): -1898.914397535
Atomization enthalpy at 298.15 K (kcal/mol): -1910.769297563
Atomization free energy at 298.15 K (kcal/mol): -1747.1042827101