Molecule SMILES: CCC(C)(C)NC=O
Rotational constants A, B, C (GHz): 3.94447, 1.21773, 1.18097
Dipole moment mu (Debye): 3.6955
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1140.3731
Zero-point vibrational energy (Hartree): 0.187
Internal energy at 0 K (Hartree): -366.302619
Internal energy at 298.15 K (Hartree): -366.292818
Enthalpy at 298.15 K (Hartree): -366.291874
Free energy at 298.15 K (Hartree): -366.336528
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -1926.451374982
Atomization energy at 298.15 K (kcal/mol): -1938.9645319511
Atomization enthalpy at 298.15 K (kcal/mol): -1950.820059488
Atomization free energy at 298.15 K (kcal/mol): -1787.2372483141