Molecule SMILES: CC1=NC2CC(C)(C2)O1
Rotational constants A, B, C (GHz): 2.81008, 1.63577, 1.24785
Dipole moment mu (Debye): 1.7914
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1079.1594
Zero-point vibrational energy (Hartree): 0.171417
Internal energy at 0 K (Hartree): -403.168237
Internal energy at 298.15 K (Hartree): -403.160072
Enthalpy at 298.15 K (Hartree): -403.159128
Free energy at 298.15 K (Hartree): -403.200383
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1938.62002951
Atomization energy at 298.15 K (kcal/mol): -1951.2718659681
Atomization enthalpy at 298.15 K (kcal/mol): -1962.533769991
Atomization free energy at 298.15 K (kcal/mol): -1802.543447842